EBW

4-(5-{4-[DIMETHYL(PROP-2-ENYL)AMMONIO]PHENYL}-3-OXOPENTYL)-N,N-DIMETHYL-N-PROP-2-ENYLBENZENAMINIUM

Created: 2000-06-21
Last modified:  2011-06-04

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Chemical Details

Formal Charge2
Atom Count68
Chiral Atom Count0
Bond Count69
Aromatic Bond Count12
2D diagram of EBW
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Chemical Component Summary

Name4-(5-{4-[DIMETHYL(PROP-2-ENYL)AMMONIO]PHENYL}-3-OXOPENTYL)-N,N-DIMETHYL-N-PROP-2-ENYLBENZENAMINIUM
Systematic Name (OpenEye OEToolkits)[4-[5-[4-(dimethyl-prop-2-enyl-azaniumyl)phenyl]-3-oxo-pentyl]phenyl]-dimethyl-prop-2-enyl-azanium
FormulaC27 H38 N2 O
Molecular Weight406.603
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=C(CCc1ccc(cc1)[N+](C\C=C)(C)C)CCc2ccc(cc2)[N+](C)(C\C=C)C
SMILESCACTVS3.341C[N+](C)(CC=C)c1ccc(CCC(=O)CCc2ccc(cc2)[N+](C)(C)CC=C)cc1
SMILESOpenEye OEToolkits1.5.0C[N+](C)(CC=C)c1ccc(cc1)CCC(=O)CCc2ccc(cc2)[N+](C)(C)CC=C
Canonical SMILESCACTVS3.341 C[N+](C)(CC=C)c1ccc(CCC(=O)CCc2ccc(cc2)[N+](C)(C)CC=C)cc1
Canonical SMILESOpenEye OEToolkits1.5.0 C[N+](C)(CC=C)c1ccc(cc1)CCC(=O)CCc2ccc(cc2)[N+](C)(C)CC=C
InChIInChI1.03 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
InChIKeyInChI1.03 ZAEXMNKDGJNLTA-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL140020
PubChem 1338
ChEMBL CHEMBL140020