X8M

IPRATROPIUM

Created:2010-03-10
Last modified:  2021-03-13

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Chemical Details

Formal Charge1
Atom Count54
Chiral Atom Count4
Bond Count56
Aromatic Bond Count6
2D diagram of X8M

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Chemical Component Summary

NameIPRATROPIUM
Synonyms(3-ENDO,8-ANTI)-3-{[(2R)-3-HYDROXY-2-PHENYLPROPANOYL]OXY}-8-METHYL-8-(1-METHYLETHYL)-8-AZONIABICYCLO[3.2.1]OCTANE
Systematic Name (OpenEye OEToolkits)[(1S,5R)-8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] (2R)-3-hydroxy-2-phenyl-propanoate
FormulaC20 H30 N O3
Molecular Weight332.457
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(OC2CC1[N+](C)(C(CC1)C2)C(C)C)C(c3ccccc3)CO
SMILESCACTVS3.352CC(C)[N+]1(C)[CH]2CC[CH]1C[CH](C2)OC(=O)[CH](CO)c3ccccc3
SMILESOpenEye OEToolkits1.6.1CC(C)[N+]1(C2CCC1CC(C2)OC(=O)C(CO)c3ccccc3)C
Canonical SMILESCACTVS3.352 CC(C)[N@@+]1(C)[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)[C@@H](CO)c3ccccc3
Canonical SMILESOpenEye OEToolkits1.6.1 CC(C)[N+]1([C@H]2CC[C@@H]1CC(C2)OC(=O)[C@@H](CO)c3ccccc3)C
InChIInChI1.03 InChI=1S/C20H30NO3/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15/h4-8,14,16-19,22H,9-13H2,1-3H3/q+1/t16-,17+,18+,19-,21-/m0/s1
InChIKeyInChI1.03 OEXHQOGQTVQTAT-KKKDIUQISA-N