sodium 4-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloranyl-quinazolin-2-yl]cyclohexane-1-carboxylate

Systemtic Name: sodium 4-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloranyl-quinazolin-2-yl]cyclohexane-1-carboxylate Openeye Name: sodium 4-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloro-quinazolin-2-yl]cyclohexanecarboxylate CAS Name: sodium 4-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloro-2-quinazolinyl]-1-cyclohexanecarboxylate IUPAC Name: sodium 4-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinazolin-2-yl]cyclohexane-1-carboxylate Traditional Name: sodium 4-[6-chloro-4-(piperonylamino)quinazolin-2-yl]cyclohexanecarboxylate Formula: C23H21ClN3NaO4 MolecularWeight: 461.87331

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(CCC1C2=NC3=C(C=C(C=C3)Cl)C(=N2)NCC4=CC5=C(C=C4)OCO5)C(=O)[O-].[Na+]

Isomeric SMILES

C1CC(CCC1C2=NC3=C(C=C(C=C3)Cl)C(=N2)NCC4=CC5=C(C=C4)OCO5)C(=O)[O-].[Na+]

InChI

InChI=1S/C23H22ClN3O4.Na/c24-16-6-7-18-17(10-16)22(25-11-13-1-8-19-20(9-13)31-12-30-19)27-21(26-18)14-2-4-15(5-3-14)23(28)29;/h1,6-10,14-15H,2-5,11-12H2,(H,28,29)(H,25,26,27);/q;+1/p-1