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

Systemtic Name: 3-[(5S)-4-azanyl-5-(4-chlorophenyl)-8-oxidanyl-5H-chromeno[2,3-d]pyrimidin-3-ium-3-yl]propyl-dimethyl-azanium Openeye Name: 3-[(5S)-4-amino-5-(4-chlorophenyl)-8-hydroxy-5H-chromeno[2,3-d]pyrimidin-3-ium-3-yl]propyl-dimethyl-ammonium CAS Name: 3-[(5S)-4-amino-5-(4-chlorophenyl)-8-hydroxy-5H-[1]benzopyrano[2,3-d]pyrimidin-3-ium-3-yl]propyl-dimethylammonium IUPAC Name: 3-[(5S)-4-amino-5-(4-chlorophenyl)-8-hydroxy-5H-chromeno[2,3-d]pyrimidin-3-ium-3-yl]propyl-dimethylazanium Traditional Name: 3-[(5S)-4-amino-5-(4-chlorophenyl)-8-hydroxy-5H-chromeno[2,3-d]pyrimidin-3-ium-3-yl]propyl-dimethyl-ammonium Formula: C22H25ClN4O2+2 MolecularWeight: 412.9125

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+](C)CCC[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)CCC[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/C22H23ClN4O2/c1-26(2)10-3-11-27-13-25-22-20(21(27)24)19(14-4-6-15(23)7-5-14)17-9-8-16(28)12-18(17)29-22/h4-9,12-13,19,24,28H,3,10-11H2,1-2H3/p+2/t19-/m0/s1