7-chloranyl-2-[[[2-[(2-methyl-5-nitro-phenyl)amino]-2-oxidanylidene-ethyl]-propyl-azaniumyl]methyl]quinazolin-4-olate

Systemtic Name: 7-chloranyl-2-[[[2-[(2-methyl-5-nitro-phenyl)amino]-2-oxidanylidene-ethyl]-propyl-azaniumyl]methyl]quinazolin-4-olate Openeye Name: 7-chloro-2-[[[2-(2-methyl-5-nitro-anilino)-2-oxo-ethyl]-propyl-ammonio]methyl]quinazolin-4-olate CAS Name: 7-chloro-2-[[[2-(2-methyl-5-nitroanilino)-2-oxoethyl]-propylammonio]methyl]-4-quinazolinolate IUPAC Name: 7-chloro-2-[[[2-(2-methyl-5-nitroanilino)-2-oxoethyl]-propylazaniumyl]methyl]quinazolin-4-olate Traditional Name: 7-chloro-2-[[[2-keto-2-(2-methyl-5-nitro-anilino)ethyl]-propyl-ammonio]methyl]quinazolin-4-olate Formula: C21H22ClN5O4 MolecularWeight: 443.88348

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Descriptors Computed from Structure

Canonical SMILES:

CCC[NH+](CC1=NC2=C(C=CC(=C2)Cl)C(=N1)[O-])CC(=O)NC3=C(C=CC(=C3)[N+](=O)[O-])C

Isomeric SMILES

CCC[NH+](CC1=NC2=C(C=CC(=C2)Cl)C(=N1)[O-])CC(=O)NC3=C(C=CC(=C3)[N+](=O)[O-])C

InChI

InChI=1S/C21H22ClN5O4/c1-3-8-26(11-19-23-18-9-14(22)5-7-16(18)21(29)25-19)12-20(28)24-17-10-15(27(30)31)6-4-13(17)2/h4-7,9-10H,3,8,11-12H2,1-2H3,(H,24,28)(H,23,25,29)