[4-(azepan-1-ylsulfonyl)phenyl]-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]methanone

Systemtic Name: [4-(azepan-1-ylsulfonyl)phenyl]-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]methanone Openeye Name: [4-(azepan-1-ylsulfonyl)phenyl]-[4-(2-thienylmethyl)piperazin-4-ium-1-yl]methanone CAS Name: [4-(1-azepanylsulfonyl)phenyl]-[4-(thiophen-2-ylmethyl)-1-piperazin-4-iumyl]methanone IUPAC Name: [4-(azepan-1-ylsulfonyl)phenyl]-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]methanone Traditional Name: [4-(azepan-1-ylsulfonyl)phenyl]-[4-(2-thenyl)piperazin-4-ium-1-yl]methanone Formula: C22H30N3O3S2+ MolecularWeight: 448.6219

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)S(=O)(=O)C2=CC=C(C=C2)C(=O)N3CC[NH+](CC3)CC4=CC=CS4

Isomeric SMILES

C1CCCN(CC1)S(=O)(=O)C2=CC=C(C=C2)C(=O)N3CC[NH+](CC3)CC4=CC=CS4

InChI

InChI=1S/C22H29N3O3S2/c26-22(24-15-13-23(14-16-24)18-20-6-5-17-29-20)19-7-9-21(10-8-19)30(27,28)25-11-3-1-2-4-12-25/h5-10,17H,1-4,11-16,18H2/p+1