BW284C51

HCID 1338

基本情報

標準SMILES: C=CC[N+](C)(C)c1ccc(CCC(=O)CCc2ccc([N+](C)(C)CC=C)cc2)cc1
InChIKey: ZAEXMNKDGJNLTA-UHFFFAOYSA-N
分子式: C27H38N2O+2
平均分子量: 406.6 g/mol
単同位体質量: 406.29841384

名称と識別子

優先名称: BW284C51
IUPAC: [4-[5-[4-[dimethyl(prop-2-enyl)azaniumyl]phenyl]-3-oxopentyl]phenyl]-dimethyl-prop-2-enylazanium

名称と別名

BW284c51BW 284 C 51(4-(5-(4-(dimethyl-prop-2-enylazaniumyl)phenyl)-3-oxopentyl)phenyl)-dimethyl-prop-2-enylazanium[4-[5-[4-(dimethyl-prop-2-enylazaniumyl)phenyl]-3-oxopentyl]phenyl]-dimethyl-prop-2-enylazaniumRefChem:917780BW-284-C-51CHEMBL1400204-(5-{4-[DIMETHYL(PROP-2-ENYL)AMMONIO]PHENYL}-3-OXOPENTYL)-N,N-DIMETHYL-N-PROP-2-ENYLBENZENAMINIUM[4-[5-[4-[dimethyl(prop-2-enyl)azaniumyl]phenyl]-3-oxopentyl]phenyl]-dimethyl-prop-2-enylazaniumEBWCHEMBL464538BW284C51 cation

名称をさらに表示

Benzenaminium, 4,4'-(3-oxo-1,5-pentanediyl)bis(N,N-dimethyl-N-2-propenyl-), DibromideGTPL6600SCHEMBL7449688BDBM10624ZAEXMNKDGJNLTA-UHFFFAOYSA-NNCGC00247016-01Q270755941,5-bis(4-allyldimethylammoniumphenyl)-pentan-3-one dibromide

データベース識別子

PubChem CID: 1338
ChEMBL: CHEMBL140020、CHEMBL464538
Nikkaji: J395.953H

物性

構造計算による物性

XLogP: 4.8
極性表面積: 17.1 Å²
水素結合供与体数: 0
水素結合受容体数: 1
回転可能結合数: 12
重原子数: 30
形式電荷: 2
複雑度: 501