7-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methylcarbamoyl]-3-prop-2-enyl-2-sulfanylidene-quinazolin-4-olate

Systemtic Name: 7-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methylcarbamoyl]-3-prop-2-enyl-2-sulfanylidene-quinazolin-4-olate Openeye Name: 3-allyl-7-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methylcarbamoyl]-2-thioxo-quinazolin-4-olate CAS Name: 7-[oxo-[[4-(1-piperidin-1-iumylmethyl)phenyl]methylamino]methyl]-3-prop-2-enyl-2-sulfanylidene-4-quinazolinolate IUPAC Name: 7-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methylcarbamoyl]-3-prop-2-enyl-2-sulfanylidenequinazolin-4-olate Traditional Name: 3-allyl-7-[[4-(piperidin-1-ium-1-ylmethyl)benzyl]carbamoyl]-2-thioxo-quinazolin-4-olate Formula: C25H28N4O2S MolecularWeight: 448.58042

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Descriptors Computed from Structure

Canonical SMILES:

C=CCN1C(=C2C=CC(=CC2=NC1=S)C(=O)NCC3=CC=C(C=C3)C[NH+]4CCCCC4)[O-]

Isomeric SMILES

C=CCN1C(=C2C=CC(=CC2=NC1=S)C(=O)NCC3=CC=C(C=C3)C[NH+]4CCCCC4)[O-]

InChI

InChI=1S/C25H28N4O2S/c1-2-12-29-24(31)21-11-10-20(15-22(21)27-25(29)32)23(30)26-16-18-6-8-19(9-7-18)17-28-13-4-3-5-14-28/h2,6-11,15,31H,1,3-5,12-14,16-17H2,(H,26,30)