기본 정보
- CAS
17701-26-7- 표준 SMILES
CC(=Cc1sc2ccccc2[n+]1CCCS(=O)(=O)[O-])C=C1Sc2ccccc2N1CCCS(=O)(=O)O- InChIKey
UWKASGMADAVFBW-UHFFFAOYSA-N- 분자식
- C24H26N2O6S4
- 평균 분자량
- 566.7 g/mol
- 단동위원소 질량
- 566.06737125
이름 및 식별자
- 우선 이름
- benzothiazolium, 2-(2-methyl-3-(3-(3-sulfopropyl)-2(3h)-benzothiazolylidene)-1-propen-1-yl)-3-(3-sulfopropyl)-, inner salt
- IUPAC
- 3-[2-[2-methyl-3-[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
이름 및 동의어
17701-26-7DTXSID4066250EINECS 241-709-7Benzothiazolium, 2-[2-methyl-3-[3-(3-sulfopropyl)-2(3H)-benzothiazolylidene]-1-propenyl]-3-(3-sulfopropyl)-, inner saltBenzothiazolium, 2-(2-methyl-3-(3-(3-sulfopropyl)-2(3H)-benzothiazolylidene)-1-propen-1-yl)-3-(3-sulfopropyl)-, inner saltBenzothiazolium, 2-(2-methyl-3-(3-(3-sulfopropyl)-2(3H)-benzothiazolylidene)-1-propenyl)-3-(3-sulfopropyl)-, inner saltBenzothiazolium, 2-[2-methyl-3-[3-(3-sulfopropyl)-2(3H)-benzothiazolylidene]-1-propen-1-yl]-3-(3-sulfopropyl)-, inner saltRefChem:118599DTXCID3035636UWKASGMADAVFBW-UHFFFAOYSA-N3-[2-[2-Methyl-3-[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate3-(2-{2-Methyl-3-[3-(3-sulfopropyl)-1,3-benzothiazol-2(3H)-ylidene]prop-1-en-1-yl}-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate
이름 더 보기
Hydrogen-2-(2-methyl-3-(3-(3-sulphonatopropyl)-3H-benzothiazol-2-ylidene)prop-1-enyl)-3-(3-sulphonatopropyl)benzothiazolium
데이터베이스 식별자
- CAS
17701-26-7- PubChem CID
- 86611
- DTXSID
DTXSID4066250- EC Number
- 241-709-7
물성
구조 계산 물성
- XLogP
- 4.6
- 극성 표면적
- 189 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 9
- 회전 가능 결합 수
- 9
- 무거운 원자 수
- 36
- 형식 전하
- 0
- 복잡도
- 1,020
화학 및 산업
용도 및 제조
General Manufacturing InformationBenzothiazolium, 2-[2-methyl-3-[3-(3-sulfopropyl)-2(3H)-benzothiazolylidene]-1-propen-1-yl]-3-(3-sulfopropyl)-, inner salt: INACTIVE
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