4-[(2-methoxy-5-methyl-phenyl)methyl]-N-(3-morpholin-4-ium-4-ylpropyl)piperazin-4-ium-1-carbothioamide

Systemtic Name: 4-[(2-methoxy-5-methyl-phenyl)methyl]-N-(3-morpholin-4-ium-4-ylpropyl)piperazin-4-ium-1-carbothioamide Openeye Name: 4-[(2-methoxy-5-methyl-phenyl)methyl]-N-(3-morpholin-4-ium-4-ylpropyl)piperazin-4-ium-1-carbothioamide CAS Name: 4-[(2-methoxy-5-methylphenyl)methyl]-N-[3-(4-morpholin-4-iumyl)propyl]-1-piperazin-4-iumcarbothioamide IUPAC Name: 4-[(2-methoxy-5-methylphenyl)methyl]-N-(3-morpholin-4-ium-4-ylpropyl)piperazin-4-ium-1-carbothioamide Traditional Name: 4-(2-methoxy-5-methyl-benzyl)-N-(3-morpholin-4-ium-4-ylpropyl)piperazin-4-ium-1-carbothioamide Formula: C21H36N4O2S+2 MolecularWeight: 408.60114

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)OC)C[NH+]2CCN(CC2)C(=S)NCCC[NH+]3CCOCC3

Isomeric SMILES

CC1=CC(=C(C=C1)OC)C[NH+]2CCN(CC2)C(=S)NCCC[NH+]3CCOCC3

InChI

InChI=1S/C21H34N4O2S/c1-18-4-5-20(26-2)19(16-18)17-24-8-10-25(11-9-24)21(28)22-6-3-7-23-12-14-27-15-13-23/h4-5,16H,3,6-15,17H2,1-2H3,(H,22,28)/p+2