2-[(5S)-4-azanyl-5-(4-chlorophenyl)-8-oxidanyl-5H-chromeno[2,3-d]pyrimidin-3-ium-3-yl]ethyl-dimethyl-azanium

Systemtic Name: 2-[(5S)-4-azanyl-5-(4-chlorophenyl)-8-oxidanyl-5H-chromeno[2,3-d]pyrimidin-3-ium-3-yl]ethyl-dimethyl-azanium Openeye Name: 2-[(5S)-4-amino-5-(4-chlorophenyl)-8-hydroxy-5H-chromeno[2,3-d]pyrimidin-3-ium-3-yl]ethyl-dimethyl-ammonium CAS Name: 2-[(5S)-4-amino-5-(4-chlorophenyl)-8-hydroxy-5H-[1]benzopyrano[2,3-d]pyrimidin-3-ium-3-yl]ethyl-dimethylammonium IUPAC Name: 2-[(5S)-4-amino-5-(4-chlorophenyl)-8-hydroxy-5H-chromeno[2,3-d]pyrimidin-3-ium-3-yl]ethyl-dimethylazanium Traditional Name: 2-[(5S)-4-amino-5-(4-chlorophenyl)-8-hydroxy-5H-chromeno[2,3-d]pyrimidin-3-ium-3-yl]ethyl-dimethyl-ammonium Formula: C21H23ClN4O2+2 MolecularWeight: 398.88592

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+](C)CC[N+]1=C(C2=C(N=C1)OC3=C(C2C4=CC=C(C=C4)Cl)C=CC(=C3)O)N

Isomeric SMILES

C[NH+](C)CC[N+]1=C(C2=C(N=C1)OC3=C([C@@H]2C4=CC=C(C=C4)Cl)C=CC(=C3)O)N

InChI

InChI=1S/C21H21ClN4O2/c1-25(2)9-10-26-12-24-21-19(20(26)23)18(13-3-5-14(22)6-4-13)16-8-7-15(27)11-17(16)28-21/h3-8,11-12,18,23,27H,9-10H2,1-2H3/p+2/t18-/m0/s1