기본 정보
- CAS
85248-89-1- 표준 SMILES
CCOc1ccc(Nc2ccc(/C(=C3/C=CC(=[N+](CC)Cc4cccc(S(=O)(=O)[O-])c4)C=C3C)c3ccc(N(CC)Cc4cccc(S(=O)(=O)[O-])c4)cc3C)cc2)cc1- InChIKey
YVNQAIFQFWTPLQ-UHFFFAOYSA-M- 분자식
- C47H48N3O7S2-
- 평균 분자량
- 831 g/mol
- 단동위원소 질량
- 830.29336823
이름 및 식별자
- 우선 이름
- Hydrogen (4-((4-((4-ethoxyphenyl)amino)phenyl)(4-(ethyl(3(or 4)-sulphonatobenzyl)amino)-o-tolyl)methylene)-3-methylcyclohexa-2,5-dien-1-ylidene)(ethyl)(3(or 4)-sulphonatobenzyl)ammonium
- IUPAC
- 3-[[4-[(E)-[4-(4-ethoxyanilino)phenyl]-[4-[ethyl-[(3-sulfonatophenyl)methyl]azaniumylidene]-2-methylcyclohexa-2,5-dien-1-ylidene]methyl]-N-ethyl-3-methylanilino]methyl]benzenesulfonate
이름 및 동의어
EINECS 286-462-685248-89-1Hydrogen (4-((4-((4-ethoxyphenyl)amino)phenyl)(4-(ethyl(3(or 4)-sulphonatobenzyl)amino)-o-tolyl)methylene)-3-methylcyclohexa-2,5-dien-1-ylidene)(ethyl)(3(or 4)-sulphonatobenzyl)ammoniumDTXSID30234457Hydrogen [4-[[4-[(4-ethoxyphenyl)amino]phenyl][4-[ethyl[3(or 4)-sulphonatobenzyl]amino]-o-tolyl]methylene]-3-methylcyclohexa-2,5-dien-1-ylidene](ethyl)[3(or 4)-sulphonatobenzyl]ammoniumRefChem:147070DTXCID30156948286-462-6CHEMBL4173394BDBM502775483-({[(1E,4E)-4-{[4-(4-Ethoxyanilino)phenyl](4-{ethyl[(3-sulfonatophenyl)methyl]amino}-2-methylphenyl)methylidene}-3-methylcyclohexa-2,5-dien-1-ylidene](ethyl)azaniumyl}methyl)benzene-1-sulfonate
데이터베이스 식별자
- CAS
85248-89-1- PubChem CID
- 6000538
- DTXSID
DTXSID30234457- EC Number
- 286-462-6
물성
구조 계산 물성
- XLogP
- 8
- 극성 표면적
- 159 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 9
- 회전 가능 결합 수
- 13
- 무거운 원자 수
- 59
- 형식 전하
- -1
- 복잡도
- 1,610
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
유해성 정보
Regulatory InformationChemical: Benzenemethanaminium, N-[4-[[4-[(4-ethoxyphenyl)amino]phenyl][4-[ethyl[[3(or 4)-sulfophenyl]methyl]amino]-2-methylphenyl]methylene]-3-methyl-2,5-cyclohexadien-1-ylidene]-N-ethyl-3(or 4)-sulfo-, hydroxide, inner salt
Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia
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