2-azanyl-4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-1,3-thiazole-5-carbonitrile

Systemtic Name: 2-azanyl-4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-1,3-thiazole-5-carbonitrile Openeye Name: 2-amino-4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]thiazole-5-carbonitrile CAS Name: 2-amino-4-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-5-thiazolecarbonitrile IUPAC Name: 2-amino-4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-1,3-thiazole-5-carbonitrile Traditional Name: 2-amino-4-(4-piperonylpiperazin-4-ium-1-yl)thiazole-5-carbonitrile Formula: C16H18N5O2S+ MolecularWeight: 344.41142

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C4=C(SC(=N4)N)C#N

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C4=C(SC(=N4)N)C#N

InChI

InChI=1S/C16H17N5O2S/c17-8-14-15(19-16(18)24-14)21-5-3-20(4-6-21)9-11-1-2-12-13(7-11)23-10-22-12/h1-2,7H,3-6,9-10H2,(H2,18,19)/p+1