1-methyl-3-{N-[[beta-[3,4-bis(isobutyryloxy)phenyl]ethyl]]carbamoyl}-pyridinium trifluoroacetate

HCID 14050431

基本情報

標準SMILES
CC(C)C(=O)Oc1ccc(CCNC(=O)c2ccc[n+](C)c2)cc1OC(=O)C(C)C.O=C([O-])C(F)(F)F
InChIKey
GOGOVVARJAWFOO-UHFFFAOYSA-N
分子式
C25H29F3N2O7
平均分子量
526.5 g/mol

名称と識別子

優先名称
1-methyl-3-{N-[[beta-[3,4-bis(isobutyryloxy)phenyl]ethyl]]carbamoyl}-pyridinium trifluoroacetate
IUPAC
[2-(2-methylpropanoyloxy)-4-[2-[(1-methylpyridin-1-ium-3-carbonyl)amino]ethyl]phenyl] 2-methylpropanoate;2,2,2-trifluoroacetate

名称と別名

1-methyl-3-{N-[[beta-[3,4-bis(isobutyryloxy)phenyl]ethyl]]carbamoyl}-pyridinium trifluoroacetateSCHEMBL87246501-methyl-3-{N-[[beta-[3,4-bis(isobutyryloxy)phenyl]ethyl]]}carbamoylpyridinium trifluoroacetate1-methyl-3-{N-[[beta-[3,4-bis(isobutyryloxy)phenyl]ethyl]]carbamoyl}pyridinium trifluoroacetate

データベース識別子

PubChem CID
14050431

物性

構造計算による物性

極性表面積
126 Ų
水素結合供与体数
1
水素結合受容体数
10
回転可能結合数
10
重原子数
37

関連反応

11 件

化合物ノート

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