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Summary Geometry Related PDB entries

D6F

Summary

Name:	4,4',4''-(nitrilotris(benzene-4,1-diyl))tris(1-ethylpyridin-1-ium) iodide
Synonyms:	4-(1-ethylpyridin-1-ium-4-yl)-N,N-bis[4-(1-ethylpyridin-1-ium-4-yl)phenyl]aniline
Formula:	C39 H39 N4
Formal charge:	3
Formula weight:	563.754 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	4-(1-ethylpyridin-1-ium-4-yl)-~{N},~{N}-bis[4-(1-ethylpyridin-1-ium-4-yl)phenyl]aniline

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C39H39N4/c1-4-40-25-19-34(20-26-40)31-7-13-37(14-8-31)43(38-15-9-32(10-16-38)35-21-27-41(5-2)28-22-35)39-17-11-33(12-18-39)36-23-29-42(6-3)30-24-36/h7-30H,4-6H2,1-3H3/q+3
InChIKey	InChI	1.03	GYPMVNLFLRHFFL-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC[n+]1ccc(cc1)c2ccc(cc2)N(c3ccc(cc3)c4cc[n+](CC)cc4)c5ccc(cc5)c6cc[n+](CC)cc6
SMILES	CACTVS	3.385	CC[n+]1ccc(cc1)c2ccc(cc2)N(c3ccc(cc3)c4cc[n+](CC)cc4)c5ccc(cc5)c6cc[n+](CC)cc6
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC[n+]1ccc(cc1)c2ccc(cc2)N(c3ccc(cc3)c4cc[n+](cc4)CC)c5ccc(cc5)c6cc[n+](cc6)CC
SMILES	OpenEye OEToolkits	2.0.7	CC[n+]1ccc(cc1)c2ccc(cc2)N(c3ccc(cc3)c4cc[n+](cc4)CC)c5ccc(cc5)c6cc[n+](cc6)CC

218500

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