MGR

概要

化合物名

プログラム	バージョン	表記
ACDLabs	10.04	N-(4-{[4-(dimethylamino)phenyl](phenyl)methylidene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium
OpenEye OEToolkits	1.5.0	[4-[(4-dimethylaminophenyl)-phenyl-methylidene]-1-cyclohexa-2,5-dienylidene]-dimethyl-azanium

種別	プログラム	バージョン	表記
SMILES	ACDLabs	10.04	C(=C1\C=C/C(=[N+](/C)C)C=C1)(\c2ccccc2)c3ccc(N(C)C)cc3
SMILES_CANONICAL	CACTVS	3.341	CN(C)c1ccc(cc1)C(c2ccccc2)=C3C=CC(C=C3)=[N+](C)C
SMILES	CACTVS	3.341	CN(C)c1ccc(cc1)C(c2ccccc2)=C3C=CC(C=C3)=[N+](C)C
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CN(C)c1ccc(cc1)C(=C2C=CC(=[N+](C)C)C=C2)c3ccccc3
SMILES	OpenEye OEToolkits	1.5.0	CN(C)c1ccc(cc1)C(=C2C=CC(=[N+](C)C)C=C2)c3ccccc3
InChI	InChI	1.03	InChI=1S/C23H25N2/c1-24(2)21-14-10-19(11-15-21)23(18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4/h5-17H,1-4H3/q+1
InChIKey	InChI	1.03	VFCNQNZNPKRXIT-UHFFFAOYSA-N