2-[4-[2,3-bis(hydroxymethyl)naphthalen-1-yl]pyridin-2-yl]-4-pyridin-1-ium-3-yl-phthalazin-1-one chloride

Systemtic Name: 2-[4-[2,3-bis(hydroxymethyl)naphthalen-1-yl]pyridin-2-yl]-4-pyridin-1-ium-3-yl-phthalazin-1-one chloride Openeye Name: 2-[4-[2,3-bis(hydroxymethyl)-1-naphthyl]-2-pyridyl]-4-pyridin-1-ium-3-yl-phthalazin-1-one chloride CAS Name: 2-[4-[2,3-bis(hydroxymethyl)-1-naphthalenyl]-2-pyridinyl]-4-(3-pyridin-1-iumyl)-1-phthalazinone chloride IUPAC Name: 2-[4-[2,3-bis(hydroxymethyl)naphthalen-1-yl]pyridin-2-yl]-4-pyridin-1-ium-3-ylphthalazin-1-one chloride Traditional Name: 2-[4-(2,3-dimethylol-1-naphthyl)-2-pyridyl]-4-pyridin-1-ium-3-yl-phthalazin-1-one chloride Formula: C30H23ClN4O3 MolecularWeight: 522.98162

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)C=C(C(=C2C3=CC(=NC=C3)N4C(=O)C5=CC=CC=C5C(=N4)C6=C[NH+]=CC=C6)CO)CO.[Cl-]

Isomeric SMILES

C1=CC=C2C(=C1)C=C(C(=C2C3=CC(=NC=C3)N4C(=O)C5=CC=CC=C5C(=N4)C6=C[NH+]=CC=C6)CO)CO.[Cl-]

InChI

InChI=1S/C30H22N4O3.ClH/c35-17-22-14-19-6-1-2-8-23(19)28(26(22)18-36)20-11-13-32-27(15-20)34-30(37)25-10-4-3-9-24(25)29(33-34)21-7-5-12-31-16-21;/h1-16,35-36H,17-18H2;1H