1,5-dimethyl-2-phenyl-4-(3,4,5,6-tetrahydro-2H-azepin-1-ium-7-ylamino)pyrazol-3-one

Systemtic Name: 1,5-dimethyl-2-phenyl-4-(3,4,5,6-tetrahydro-2H-azepin-1-ium-7-ylamino)pyrazol-3-one Openeye Name: 1,5-dimethyl-2-phenyl-4-(3,4,5,6-tetrahydro-2H-azepin-1-ium-7-ylamino)pyrazol-3-one CAS Name: 1,5-dimethyl-2-phenyl-4-(3,4,5,6-tetrahydro-2H-azepin-1-ium-7-ylamino)-3-pyrazolone IUPAC Name: 1,5-dimethyl-2-phenyl-4-(3,4,5,6-tetrahydro-2H-azepin-1-ium-7-ylamino)pyrazol-3-one Traditional Name: 1,5-dimethyl-2-phenyl-4-(3,4,5,6-tetrahydro-2H-azepin-1-ium-7-ylamino)-3-pyrazolin-3-one Formula: C17H23N4O+ MolecularWeight: 299.39072

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC3=[NH+]CCCCC3

Isomeric SMILES

CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC3=[NH+]CCCCC3

InChI

InChI=1S/C17H22N4O/c1-13-16(19-15-11-7-4-8-12-18-15)17(22)21(20(13)2)14-9-5-3-6-10-14/h3,5-6,9-10H,4,7-8,11-12H2,1-2H3,(H,18,19)/p+1