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Summary Geometry Related PDB entries

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Summary

Name:	4-(5-{4-[DIMETHYL(PROP-2-ENYL)AMMONIO]PHENYL}-3-OXOPENTYL)-N,N-DIMETHYL-N-PROP-2-ENYLBENZENAMINIUM
Formula:	C27 H38 N2 O
Formal charge:	2
Formula weight:	406.603 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	4,4'-(3-oxopentane-1,5-diyl)bis(N,N-dimethyl-N-prop-2-en-1-ylanilinium)
OpenEye OEToolkits	1.5.0	[4-[5-[4-(dimethyl-prop-2-enyl-azaniumyl)phenyl]-3-oxo-pentyl]phenyl]-dimethyl-prop-2-enyl-azanium

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(CCc1ccc(cc1)[N+](C\C=C)(C)C)CCc2ccc(cc2)[N+](C)(C\C=C)C
SMILES_CANONICAL	CACTVS	3.341	C[N+](C)(CC=C)c1ccc(CCC(=O)CCc2ccc(cc2)[N+](C)(C)CC=C)cc1
SMILES	CACTVS	3.341	C[N+](C)(CC=C)c1ccc(CCC(=O)CCc2ccc(cc2)[N+](C)(C)CC=C)cc1
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	C[N+](C)(CC=C)c1ccc(cc1)CCC(=O)CCc2ccc(cc2)[N+](C)(C)CC=C
SMILES	OpenEye OEToolkits	1.5.0	C[N+](C)(CC=C)c1ccc(cc1)CCC(=O)CCc2ccc(cc2)[N+](C)(C)CC=C
InChI	InChI	1.03	InChI=1S/C27H38N2O/c1-7-21-28(3,4)25-15-9-23(10-16-25)13-19-27(30)20-14-24-11-17-26(18-12-24)29(5,6)22-8-2/h7-12,15-18H,1-2,13-14,19-22H2,3-6H3/q+2
InChIKey	InChI	1.03	ZAEXMNKDGJNLTA-UHFFFAOYSA-N

223532

PDB entries from 2024-08-07

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