기본 정보
- CAS
5937-29-1- 표준 SMILES
COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1[N+]2(C)C.[I-]- InChIKey
NUJUJJCMBQWIFW-JRJWNBDDSA-M- 분자식
- C18H24INO4
- 평균 분자량
- 445.3 g/mol
- 단동위원소 질량
- 445.07501
개요
does not cross blood barrier; less effective than cocaine on cardiovascular function
이름 및 식별자
- 우선 이름
- 8-Azoniabicyclo(3.2.1)octane, 3-(benzoyloxy)-2-(methoxycarbonyl)-8,8-dimethyl-, iodide (1:1), (1R,2R,3S,5S)-
- IUPAC
- methyl (1R,2R,3S,5S)-3-benzoyloxy-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate iodide
- 현지명
- 1-알파-H,5-알파-H-트로파늄,2-베타-카르복시-3-베타-히드록시-8-메틸-,요오드화물,메틸에스테르,벤조에이트
- 영어명
- 1-alpha-H,5-alpha-H-Tropanium, 2-beta-carboxy-3-beta-hydroxy-8-methyl- , iodide, methyl ester, benzoate
- 분자식
- C18H24INO4
- 분자량
- 445.3
이름 및 동의어
Cocaine methiodide5937-29-183FKO5XD6J8-AZONIABICYCLO(3.2.1)OCTANE, 3-(BENZOYLOXY)-2-(METHOXYCARBONYL)-8,8-DIMETHYL-, IODIDE (1:1), (1R,2R,3S,5S)-RefChem:127292(1R,2R,3S,5S)-3-benzoyloxy-8,8-dimethyl-8-azoniabicyclo(3.2.1)octane-2-carboxylic acid methyl ester iodide8-Azoniabicyclo(3.2.1)octane, 3-(benzoyloxy)-2-(methoxycarbonyl)-8,8-dimethyl-, iodide, (1R,2R,3S,5S)-(1:1)(-)-Cocaine methiodide(1R,2R,3S,5S)-3-(Benzoyloxy)-2-(methoxycarbonyl)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane Iodide (1:1); [1R-(exo,exo)]-3-(Benzoyloxy)-2-(methoxycarbonyl)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane Iodide; (-)-Cocaine Methiodide(1r,2r,3s,5s)-3-(benzoyloxy)-2-(methoxycarbonyl)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane iodideUNII-83FKO5XD6JDTXSID50974782
이름 더 보기
1-알파-H,5-알파-H-트로파늄,2-베타-카르복시-3-베타-히드록시-8-메틸-,요오드화물,메틸에스테르,벤조에이트NUJUJJCMBQWIFW-XDSVHHQUSA-M
1-alpha-H,5-alpha-H-Tropanium, 2-beta-carboxy-3-beta-hydroxy-8-methyl-, iodide, methyl ester, benzoate8-Azoniabicyclo(3.2.1)octane, 3-(benzoyloxy)-2-(methoxycarbonyl)-8,8-dimethyl-, iodide, (1R,2R,3S,5S)-methyl (1R,2R,3S,5S)-3-benzoyloxy-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate;iodideDB-246696Q272694323-(Benzoyloxy)-2-(methoxycarbonyl)-8,8-dimethyl-8-azabicyclo[3.2.1]octan-8-ium iodide(1R,2R,3S,5S)-3-(Benzoyloxy)-2-(methoxycarbonyl)-8,8-dimethyl-8-azabicyclo[3.2.1]octan-8-ium iodide1-alpha-H,5-alpha-H-Tropanium, 2-beta-carboxy-3-beta-hydroxy-8-methyl- , iodide, methyl ester, benzoate
물성
구조 계산 물성
- 극성 표면적
- 52.6 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 24
- 형식 전하
- 0
- 복잡도
- 470
물리화학적 성질
- 용해도
- DMSO(약간 용해됨), 에탄올(약간 용해됨), 메탄올(약간 용해됨)
- 물리적 상태
- 고체
- 색상
- 흰색에서 황백색까지
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