dihydrogen (ethyl)(4-((4-(ethyl(3-sulphonatobenzyl)amino)phenyl)(2-sulphonatophenyl)methylene)cyclohexa-2,5-dien-1-ylidene)(3-sulphonatobenzyl)ammonium, barium salt
기본 정보
- CAS
6548-12-5- 표준 SMILES
CCN(Cc1cccc(S(=O)(=O)[O-])c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccccc2S(=O)(=O)[O-])cc1.[Ba+2]- InChIKey
AWMBKVRKUCNKSJ-UHFFFAOYSA-L- 분자식
- C37H34BaN2O9S3
- 평균 분자량
- 884.2 g/mol
- 단동위원소 질량
- 884.047891
이름 및 식별자
- 우선 이름
- dihydrogen (ethyl)(4-((4-(ethyl(3-sulphonatobenzyl)amino)phenyl)(2-sulphonatophenyl)methylene)cyclohexa-2,5-dien-1-ylidene)(3-sulphonatobenzyl)ammonium, barium salt
- IUPAC
- barium(2+);2-[[4-[ethyl-[(3-sulfonatophenyl)methyl]amino]phenyl]-[4-[ethyl-[(3-sulfonatophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate
이름 및 동의어
6548-12-5EINECS 229-466-5Dihydrogen (ethyl)(4-((4-(ethyl(3-sulphonatobenzyl)amino)phenyl)(2-sulphonatophenyl)methylene)cyclohexa-2,5-dien-1-ylidene)(3-sulphonatobenzyl)ammonium, barium saltDihydrogen (ethyl)[4-[[4-[ethyl(3-sulphonatobenzyl)amino]phenyl](2-sulphonatophenyl)methylene]cyclohexa-2,5-dien-1-ylidene](3-sulphonatobenzyl)ammonium, barium saltRefChem:338253229-466-5AWMBKVRKUCNKSJ-UHFFFAOYSA-LDTXSID501019693Barium 2-[(4-{ethyl[(3-sulfonatophenyl)methyl]amino}phenyl)(4-{ethyl[(3-sulfonatophenyl)methyl]iminio}cyclohexa-2,5-dien-1-ylidene)methyl]benzene-1-sulfonate
데이터베이스 식별자
- CAS
6548-12-5- PubChem CID
- 133065698
- DTXSID
DTXSID501019693- EC Number
- 229-466-5
물성
구조 계산 물성
- 극성 표면적
- 203 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 10
- 회전 가능 결합 수
- 9
- 무거운 원자 수
- 52
- 형식 전하
- 0
- 복잡도
- 1,510
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
유해성 정보
Regulatory InformationChemical: Benzenemethanaminium, N-ethyl-N-[4-[[4-[ethyl[(3-sulfophenyl)methyl]amino]phenyl](2-sulfophenyl)methylene]-2,5-cyclohexadien-1-ylidene]-3-sulfo-, hydroxide, inner salt, barium salt (1:1)
Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia
관련 반응
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