4-[4-(diphenylmethyl)piperazin-4-ium-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

Systemtic Name: 4-[4-(diphenylmethyl)piperazin-4-ium-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine Openeye Name: 4-(4-benzhydrylpiperazin-4-ium-1-yl)-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidine CAS Name: 4-[4-(diphenylmethyl)-1-piperazin-4-iumyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine IUPAC Name: 4-(4-benzhydrylpiperazin-4-ium-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine Traditional Name: 4-(4-benzhydrylpiperazin-4-ium-1-yl)-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidine Formula: C27H29N4S+ MolecularWeight: 441.61096

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC2=C(C1)C3=C(N=CN=C3S2)N4CC[NH+](CC4)C(C5=CC=CC=C5)C6=CC=CC=C6

Isomeric SMILES

C1CCC2=C(C1)C3=C(N=CN=C3S2)N4CC[NH+](CC4)C(C5=CC=CC=C5)C6=CC=CC=C6

InChI

InChI=1S/C27H28N4S/c1-3-9-20(10-4-1)25(21-11-5-2-6-12-21)30-15-17-31(18-16-30)26-24-22-13-7-8-14-23(22)32-27(24)29-19-28-26/h1-6,9-12,19,25H,7-8,13-18H2/p+1