N-Acetyl-4-{6-cyano-2-[3-(6-cyano-1,3-diethyl-1H-1,3-benzimidazol-3-ium-2-yl)prop-2-en-1-ylidene]-3-ethyl-2,3-dihydro-1H-1,3-benzimidazol-1-yl}butane-1-sulfonimidate--hydrogen bromide (1/1)
기본 정보
- CAS
33625-61-5- 표준 SMILES
Br.CCN1/C(=C/C=C/c2n(CCCCS(=O)([O-])=NC(C)=O)c3cc(C#N)ccc3[n+]2CC)N(CC)c2cc(C#N)ccc21- InChIKey
YRYCOZDWQNPGRK-UHFFFAOYSA-N- 분자식
- C31H36BrN7O3S
- 평균 분자량
- 666.6 g/mol
- 단동위원소 질량
- 665.17837
이름 및 식별자
- 우선 이름
- N-Acetyl-4-{6-cyano-2-[3-(6-cyano-1,3-diethyl-1H-1,3-benzimidazol-3-ium-2-yl)prop-2-en-1-ylidene]-3-ethyl-2,3-dihydro-1H-1,3-benzimidazol-1-yl}butane-1-sulfonimidate--hydrogen bromide (1/1)
- IUPAC
- N-acetyl-4-[6-cyano-2-[(E,3Z)-3-(5-cyano-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-3-ethylbenzimidazol-3-ium-1-yl]butane-1-sulfonimidate;hydrobromide
- 영어명
- 3-[4-[(acetylamino)sulphonyl]butyl]-5-cyano-2-[3-(5-cyano-1,3-diethyl-1,3-dihydro-2H-benzimidazol-2-ylidene)-1-propenyl]-1-ethyl-1H-benzimidazolium bromide
- 분자식
- C31H36BrN7O3S
- 분자량
- 666.64
이름 및 동의어
DTXSID10955259N-Acetyl-4-{6-cyano-2-[3-(6-cyano-1,3-diethyl-1H-1,3-benzimidazol-3-ium-2-yl)prop-2-en-1-ylidene]-3-ethyl-2,3-dihydro-1H-1,3-benzimidazol-1-yl}butane-1-sulfonimidate--hydrogen bromide (1/1)N-Acetyl-4-{6-cyano-2-[3-(6-cyano-1,3-diethyl-1H-benzimidazol-3-ium-2-yl)prop-2-en-1-ylidene]-3-ethyl-2,3-dihydro-1H-benzimidazol-1-yl}butane-1-sulfonimidate--hydrogen bromide (1/1)3-[4-[(Acetylamino)sulfonyl]-butyl]-5-cyan-2-[3-(5-cyan-1,3-diethyl-1,3-dihydro-2H-benzimidazol-2-yliden)-1-propenyl]-1-ethyl-1H-benzimidazoliumbromid3-[4-[(acetylamino)sulphonyl]butyl]-5-cyano-2-[3-(5-cyano-1,3-diethyl-1,3-dihydro-2H-benzimidazol-2-ylidene)-1-propenyl]-1-ethyl-1H-benzimidazolium bromide3-[4-(Acetylsulfamoyl)butyl]-5-cyano-2-[3-(5-cyano-1,3-diethyl-1, 3-dihydro-2H-benzimidazol-2-ylidene)-1-propen-1-yl]-1-ethyl-2,3-d ihydro-1H-3,1-benzimidazol-1-ium bromide
데이터베이스 식별자
- CAS
33625-61-5
물성
구조 계산 물성
- 극성 표면적
- 141 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 7
- 회전 가능 결합 수
- 10
- 무거운 원자 수
- 43
- 형식 전하
- 0
- 복잡도
- 1,240
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