기본 정보
- CAS
63815-67-8- 표준 SMILES
CC[n+]1c(C=C2Sc3ccc(C(F)(F)F)cc3N2CCCCS(=O)(=O)[O-])ccc2cc(OC)ccc21- InChIKey
YHZDVFLTJHWIPE-UHFFFAOYSA-N- 분자식
- C25H25F3N2O4S2
- 평균 분자량
- 538.6 g/mol
- 단동위원소 질량
- 538.12078412
이름 및 식별자
- 우선 이름
- quinolinium, 1-ethyl-6-methoxy-2-((3-(4-sulfobutyl)-5-(trifluoromethyl)-2(3h)-benzothiazolylidene)methyl)-, inner salt
- IUPAC
- 4-[2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-(trifluoromethyl)-1,3-benzothiazol-3-yl]butane-1-sulfonate
이름 및 동의어
63815-67-81-Ethyl-6-methoxy-2-(3-(4-sulfobutyl)-5-trifluoromethyl)-2(3H)-benzothiazolylidene)methylquinolinium hydroxide, inner salt1-Ethyl-6-methoxy-2-(3-(4-sulfobutyl)-5-trifluoromethyl)-2-benzothiazolylidene)methylquinolinium hydroxide, inner saltQuinolinium, 1-ethyl-6-methoxy-2-((3-(4-sulfobutyl)-5-(trifluoromethyl)-2(3H)-benzothiazolylidene)methyl)-, inner saltQuinolinium, 1-ethyl-6-methoxy-2-[[3-(4-sulfobutyl)-5-(trifluoromethyl)-2(3H)-benzothiazolylidene]methyl]-, inner salt1-Ethyl-6-methoxy-2-[3-(4-sulfobutyl)-5-trifluoromethyl)-2(3H)-benzothiazolylidene]methylquinolinium hydroxide, inner saltRefChem:178293YHZDVFLTJHWIPE-UHFFFAOYSA-NDTXSID601105780
데이터베이스 식별자
- CAS
63815-67-8- PubChem CID
- 113878
- DTXSID
DTXSID601105780
물성
구조 계산 물성
- XLogP
- 5.5
- 극성 표면적
- 107 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 9
- 회전 가능 결합 수
- 7
- 무거운 원자 수
- 36
- 형식 전하
- 0
- 복잡도
- 866
화학 및 산업
용도 및 제조
General Manufacturing InformationQuinolinium, 1-ethyl-6-methoxy-2-[[3-(4-sulfobutyl)-5-(trifluoromethyl)-2(3H)-benzothiazolylidene]methyl]-, inner salt: INACTIVE
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