7-((3-Hydroxy-2-phenylpropanoyl)oxy)-9-methyl-9-nonyl-3-oxa-9-azatricyclo(3.3.1.0~2,4~)nonan-9-ium methyl sulfate
기본 정보
- CAS
19032-53-2- 표준 SMILES
CCCCCCCCC[N+]1(C)[C@@H]2CC(OC(=O)[C@H](CO)c3ccccc3)C[C@H]1C1OC12.COS(=O)(=O)[O-]- InChIKey
INLOIZVVZYDZCP-FSSRLMJNSA-M- 분자식
- C27H43NO8S
- 평균 분자량
- 541.7 g/mol
- 단동위원소 질량
- 541.2709385
이름 및 식별자
- 우선 이름
- 7-((3-Hydroxy-2-phenylpropanoyl)oxy)-9-methyl-9-nonyl-3-oxa-9-azatricyclo(3.3.1.0~2,4~)nonan-9-ium methyl sulfate
- IUPAC
- [(1S,5R)-9-methyl-9-nonyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate;methyl sulfate
이름 및 동의어
19032-53-2DTXSID909405827-((3-Hydroxy-2-phenylpropanoyl)oxy)-9-methyl-9-nonyl-3-oxa-9-azatricyclo(3.3.1.0~2,4~)nonan-9-ium methyl sulfate7-[(3-Hydroxy-2-phenylpropanoyl)oxy]-9-methyl-9-nonyl-3-oxa-9-azatricyclo[3.3.1.0~2,4~]nonan-9-ium methyl sulfateRefChem:1074297DTXCID301369044Scopolamine nonylmethansulfonate(1R,5S)-7-{[(2S)-3-Hydroxy-2-phenylpropanoyl]oxy}-9-methyl-9-nonyl-3-oxa-9-azatricyclo[3.3.1.0~2,4~]nonan-9-ium methyl sulfate3-Oxa-9-azoniatricyclo(3.3.1.0(2,4))nonane, 7-(3-hydroxy-1-oxo-2-phenylpropoxy)-9-methyl-9-nonyl-, (7(S)-(1alpha,2beta,4beta,5alpha,7beta))-, methyl sulfate (salt)
데이터베이스 식별자
- CAS
19032-53-2- PubChem CID
- 44144466
- DTXSID
DTXSID90940582
물성
구조 계산 물성
- 극성 표면적
- 134 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 8
- 회전 가능 결합 수
- 13
- 무거운 원자 수
- 37
- 형식 전하
- 0
- 복잡도
- 663
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