(4-cyclohexyl-1,4-diazepan-4-ium-1-yl)-[6-(thiophen-3-ylmethylamino)pyridin-3-yl]methanone

Systemtic Name: (4-cyclohexyl-1,4-diazepan-4-ium-1-yl)-[6-(thiophen-3-ylmethylamino)pyridin-3-yl]methanone Openeye Name: (4-cyclohexyl-1,4-diazepan-4-ium-1-yl)-[6-(3-thienylmethylamino)-3-pyridyl]methanone CAS Name: (4-cyclohexyl-1,4-diazepan-4-ium-1-yl)-[6-(3-thiophenylmethylamino)-3-pyridinyl]methanone IUPAC Name: (4-cyclohexyl-1,4-diazepan-4-ium-1-yl)-[6-(thiophen-3-ylmethylamino)pyridin-3-yl]methanone Traditional Name: (4-cyclohexyl-1,4-diazepan-4-ium-1-yl)-[6-(3-thenylamino)-3-pyridyl]methanone Formula: C22H31N4OS+ MolecularWeight: 399.57274

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(CC1)[NH+]2CCCN(CC2)C(=O)C3=CN=C(C=C3)NCC4=CSC=C4

Isomeric SMILES

C1CCC(CC1)[NH+]2CCCN(CC2)C(=O)C3=CN=C(C=C3)NCC4=CSC=C4

InChI

InChI=1S/C22H30N4OS/c27-22(19-7-8-21(24-16-19)23-15-18-9-14-28-17-18)26-11-4-10-25(12-13-26)20-5-2-1-3-6-20/h7-9,14,16-17,20H,1-6,10-13,15H2,(H,23,24)/p+1