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Summary Geometry Related PDB entries

QLW

Summary

Name:	N,N-dimethyl-1-[[4-(2-phenylethyl)phenyl]methyl]pyridin-1-ium-4-amine
Formula:	C22 H25 N2
Formal charge:	1
Formula weight:	317.447 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-(dimethylamino)-1-[4-(2-phenylethyl)benzyl]pyridinium
OpenEye OEToolkits	1.9.2	N,N-dimethyl-1-[[4-(2-phenylethyl)phenyl]methyl]pyridin-1-ium-4-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N(c1cc[n+](cc1)Cc2ccc(cc2)CCc3ccccc3)(C)C
InChI	InChI	1.03	InChI=1S/C22H25N2/c1-23(2)22-14-16-24(17-15-22)18-21-12-10-20(11-13-21)9-8-19-6-4-3-5-7-19/h3-7,10-17H,8-9,18H2,1-2H3/q+1
InChIKey	InChI	1.03	NVUQPNNHWAKUOG-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(C)c1cc[n+](Cc2ccc(CCc3ccccc3)cc2)cc1
SMILES	CACTVS	3.385	CN(C)c1cc[n+](Cc2ccc(CCc3ccccc3)cc2)cc1
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	CN(C)c1cc[n+](cc1)Cc2ccc(cc2)CCc3ccccc3
SMILES	OpenEye OEToolkits	1.9.2	CN(C)c1cc[n+](cc1)Cc2ccc(cc2)CCc3ccccc3

248636

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