KJE

18-carboxymethoxy-cleaviminium

Created:2019-05-22
Last modified:  2020-03-04

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Chemical Details

Formal Charge1
Atom Count50
Chiral Atom Count4
Bond Count53
Aromatic Bond Count6
2D diagram of KJE

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Chemical Component Summary

Name18-carboxymethoxy-cleaviminium
FormulaC21 H25 N2 O2
Molecular Weight337.435
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385CCC1=C[CH]2C[CH](C(=O)OC)C3=Nc4ccccc4[CH]3CC[N+](=C1)C2
SMILESOpenEye OEToolkits2.0.7CCC1=CC2CC(C3=Nc4ccccc4C3CC[N+](=C1)C2)C(=O)OC
Canonical SMILESCACTVS3.385 CCC1=C[C@H]2C[C@@H](C(=O)OC)C3=Nc4ccccc4[C@H]3CC[N@@+](=C1)C2
Canonical SMILESOpenEye OEToolkits2.0.7 CCC1=C[C@H]2C[C@H](C3=Nc4ccccc4C3CC[N+](=C1)C2)C(=O)OC
InChIInChI1.03 InChI=1S/C21H25N2O2/c1-3-14-10-15-11-18(21(24)25-2)20-17(8-9-23(12-14)13-15)16-6-4-5-7-19(16)22-20/h4-7,10,12,15,17-18H,3,8-9,11,13H2,1-2H3/q+1/t15-,17+,18+/m0/s1
InChIKeyInChI1.03 ULODILYUCKTWMV-CGTJXYLNSA-N