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Sodium 4-(2-(2-(2-chloro-3-(2-(3,3-dimethyl-1-(4-sulfonatobutyl)-1,3-dihydro-2H-indol-2-ylidene)ethylidene)cyclohex-1-en-1-yl)ethenyl)-3,3-dimethyl-3H-indol-1-ium-1-yl)butane-1-sulfonate

HCID 53438012
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인쇄 미리보기
기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
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기본 정보

CAS
115970-66-6
표준 SMILES
CC1(C)C(=CC=C2CCCC(C=CC3=[N+](CCCCS(=O)(=O)[O-])c4ccccc4C3(C)C)=C2Cl)N(CCCCS(=O)(=O)[O-])c2ccccc21.[Na+]
InChIKey
QQIQAVJARACLHE-UHFFFAOYSA-M
분자식
C38H46ClN2NaO6S2
평균 분자량
749.4 g/mol
단동위원소 질량
748.2383515

개요

See other relationships...

이름 및 식별자

우선 이름
Sodium 4-(2-(2-(2-chloro-3-(2-(3,3-dimethyl-1-(4-sulfonatobutyl)-1,3-dihydro-2H-indol-2-ylidene)ethylidene)cyclohex-1-en-1-yl)ethenyl)-3,3-dimethyl-3H-indol-1-ium-1-yl)butane-1-sulfonate
IUPAC
sodium 4-[2-[2-[2-chloro-3-[2-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate
영어명
IR783
분자식
C38H48ClN2NaO6S2
분자량
751.37

이름 및 동의어

DTXSID00701181Sodium 4-(2-(2-(2-chloro-3-(2-(3,3-dimethyl-1-(4-sulfonatobutyl)-1,3-dihydro-2H-indol-2-ylidene)ethylidene)cyclohex-1-en-1-yl)ethenyl)-3,3-dimethyl-3H-indol-1-ium-1-yl)butane-1-sulfonateSodium 4-{2-[2-(2-chloro-3-{2-[3,3-dimethyl-1-(4-sulfonatobutyl)-1,3-dihydro-2H-indol-2-ylidene]ethylidene}cyclohex-1-en-1-yl)ethenyl]-3,3-dimethyl-3H-indol-1-ium-1-yl}butane-1-sulfonateRefChem:1098689DTXCID90651929115970-66-6IR-783Sodium;4-[2-[2-[2-chloro-3-[2-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonateIR 7833,3-DIMETHYL-2-[2-[-CHLORO-3-[2-[1,3-DIHYDRO-3,3-DIMETHYL-1-(4-SULFOBUTYL)-2H-INDOL 2-YLIDENE]-ETHYLMFCD030932082-[2-[2-Chloro-3-[2-[1,3-dihydro-3,3-dimethyl-1-(4-sulfobutyl)-2H-indol-2-ylidene]ethylidene]-1-cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(4-sulfobutyl)-3H-indolium inner salt sodium salt
이름 더 보기
ADS 780WSIR-783 DyeIR783,IR 783IR-783, 10 mM in DMSOIR-783 Dye content 90 %IR-783, Dye content 90%3,3-Dimethyl-2-(2-chloro-3-(2-(1,3-dihydro-3,3-dimethySodium 4-[2-[2-[2-Chloro-3-[2-[3,3-dimethyl-1-(4-sulfonatobutyl)indol3,3-Dimethyl-2-(2-chloro-3-(2-(1,3-dihydro-3,3-dimethyl-1-(4-sulfobutyl)-(2H)-indol-2-ylidene)ethylidene)-1-cyclohexen-
3H-Indolium, 2-[2-[2-chloro-3-[2-[1,3-dihydro-3,3-dimethyl-1-(4-sulfobutyl)-2H-indol-2-ylidene]ethylidene]-1-cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(4-sulfobutyl)-, inner salt, sodium salt (1:1)Sodium 4-(2-(2-(2-chloro-3-(2-(3,3-dimethyl-1-(4-sulfonatobutyl)-3H-indol-1-ium-2-yl)vinyl)cyclohex-2-en-1-ylidene)ethylidene)-3,3-dimethylindolin-1-yl)butane-1-sulfonateSY055929F9995-0848C38H46ClN2NaO6S2SCHEMBL19859111QQIQAVJARACLHE-UHFFFAOYSA-MFI32333

데이터베이스 식별자

CAS
115970-66-6
PubChem CID
53438012
DTXSID
DTXSID00701181

물성

구조 계산 물성

극성 표면적
137 Ų
수소 결합 공여자 수
0
수소 결합 수용자 수
7
회전 가능 결합 수
11
무거운 원자 수
50
형식 전하
0
복잡도
1,460

물리화학적 성질

녹는점
209 · 209-212 °C(lit.)
저장 조건
-20 °C · Store at -20°C
용해도
1 mg/ml,DMSO: · DMF: 1 mg/ml,DMSO: 1 mg/ml,Ethanol: 1 mg/ml,PBS (pH 7.2): 1 mg/ml
물리적 상태
powder to crystal
색상
Red to Dark blue to Black
InChIKey
TULLISQRHVPIOP-UHFFFAOYSA-N
SMILES
C(N1C(C(C)(C)C2=CC=CC=C12)=CC=C1CCCC(C=CC2C(C3=CC=CC=C3[N+]=2CCCCS([O-])(=O)=O)(C)C)=C1Cl)CCCS(O)(=O)=O.[NaH]

안전 및 규제

안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.

안전 데이터

wgk
3
HS 번호
29339900
스토리지 클래스
11 - Combustible Solids

화학 및 산업

응용 분야

용도IR-783 (CAS# 115970-66-6) is a cyanine dye which is near-IR absorbing, and used as a marker of P-glycoprotein activity in tumors.

일반 설명IR-783 is a near-infrared (NIR) dye with an extinction coefficient of 157000 M1cm1 and quantum yield of 0.11. Its excitation wavelength is in the range of 768-784 nm in saline.

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