3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methyl-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]pyrazole-4-carboxamide

Systemtic Name: 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methyl-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]pyrazole-4-carboxamide Openeye Name: 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methyl-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]pyrazole-4-carboxamide CAS Name: 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methyl-N-[[2-(1-pyrrolidin-1-iumylmethyl)phenyl]methyl]-4-pyrazolecarboxamide IUPAC Name: 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methyl-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]pyrazole-4-carboxamide Traditional Name: 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methyl-N-[2-(pyrrolidin-1-ium-1-ylmethyl)benzyl]pyrazole-4-carboxamide Formula: C26H31N4O3+ MolecularWeight: 447.54934

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Descriptors Computed from Structure

Canonical SMILES:

CN1C=C(C(=N1)C2=CC3=C(C=C2)OCCCO3)C(=O)NCC4=CC=CC=C4C[NH+]5CCCC5

Isomeric SMILES

CN1C=C(C(=N1)C2=CC3=C(C=C2)OCCCO3)C(=O)NCC4=CC=CC=C4C[NH+]5CCCC5

InChI

InChI=1S/C26H30N4O3/c1-29-18-22(25(28-29)19-9-10-23-24(15-19)33-14-6-13-32-23)26(31)27-16-20-7-2-3-8-21(20)17-30-11-4-5-12-30/h2-3,7-10,15,18H,4-6,11-14,16-17H2,1H3,(H,27,31)/p+1