5-(4-aminopyridin-1-ium-1-yl)-3-nitro-1-phenyl-1,6-naphthyridin-2-one;5-chloro-3-nitro-1-phenyl-1,6-naphthyridin-2-one;pyridin-4-amine;chloride

C38H28Cl2N10O6 — CID 157244404

IUPAC5-(4-aminopyridin-1-ium-1-yl)-3-nitro-1-phenyl-1,6-naphthyridin-2-one;5-chloro-3-nitro-1-phenyl-1,6-naphthyridin-2-one;pyridin-4-amine;chloride
SMILESNc1cc[n+](-c2nccc3c2cc([N+](=O)[O-])c(=O)n3-c2ccccc2)cc1.Nc1ccncc1.O=c1c([N+](=O)[O-])cc2c(Cl)nccc2n1-c1ccccc1.[Cl-]
InChIInChI=1S/C19H13N5O3.C14H8ClN3O3.C5H6N2.ClH/c20-13-7-10-22(11-8-13)18-15-12-17(24(26)27)19(25)23(16(15)6-9-21-18)14-4-2-1-3-5-14;15-13-10-8-12(18(20)21)14(19)17(11(10)6-7-16-13)9-4-2-1-3-5-9;6-5-1-3-7-4-2-5;/h1-12,20H;1-8H;1-4H,(H2,6,7);1H
InChIKeyOATNHZGTGOFLCQ-UHFFFAOYSA-N
MW791.61 g/mol
LogP2.77
Rot. Bonds5

About 5-(4-aminopyridin-1-ium-1-yl)-3-nitro-1-phenyl-1,6-naphthyridin-2-one;5-chloro-3-nitro-1-phenyl-1,6-naphthyridin-2-one;pyridin-4-amine;chloride

5-(4-aminopyridin-1-ium-1-yl)-3-nitro-1-phenyl-1,6-naphthyridin-2-one;5-chloro-3-nitro-1-phenyl-1,6-naphthyridin-2-one;pyridin-4-amine;chloride (PubChem CID 157244404) has the molecular formula C38H28Cl2N10O6 and a molecular weight of 791.61 g/mol. Its IUPAC name is 5-(4-aminopyridin-1-ium-1-yl)-3-nitro-1-phenyl-1,6-naphthyridin-2-one;5-chloro-3-nitro-1-phenyl-1,6-naphthyridin-2-one;pyridin-4-amine;chloride.

Molecular Properties

Compound Name5-(4-aminopyridin-1-ium-1-yl)-3-nitro-1-phenyl-1,6-naphthyridin-2-one;5-chloro-3-nitro-1-phenyl-1,6-naphthyridin-2-one;pyridin-4-amine;chloride
PubChem CID157244404
Molecular FormulaC38H28Cl2N10O6
Molecular Weight791.61 g/mol
Exact Mass790.16
IUPAC Name5-(4-aminopyridin-1-ium-1-yl)-3-nitro-1-phenyl-1,6-naphthyridin-2-one;5-chloro-3-nitro-1-phenyl-1,6-naphthyridin-2-one;pyridin-4-amine;chloride
SMILESNc1cc[n+](-c2nccc3c2cc([N+](=O)[O-])c(=O)n3-c2ccccc2)cc1.Nc1ccncc1.O=c1c([N+](=O)[O-])cc2c(Cl)nccc2n1-c1ccccc1.[Cl-]
InChIInChI=1S/C19H13N5O3.C14H8ClN3O3.C5H6N2.ClH/c20-13-7-10-22(11-8-13)18-15-12-17(24(26)27)19(25)23(16(15)6-9-21-18)14-4-2-1-3-5-14;15-13-10-8-12(18(20)21)14(19)17(11(10)6-7-16-13)9-4-2-1-3-5-9;6-5-1-3-7-4-2-5;/h1-12,20H;1-8H;1-4H,(H2,6,7);1H
InChIKeyOATNHZGTGOFLCQ-UHFFFAOYSA-N
XLogP2.77
TPSA224.87 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.61
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

5-(4-Aminopyridin-1-ium-1-yl)-3-nitro-1-phenyl-1,6-naphthyridin-2-one chloride
CID 53493662
5-(4-Aminopyridin-1-ium-1-yl)-3-nitro-1-phenyl-1,6-naphthyridin-2-one
CID 53493663
4-(4-Aminopyridin-1-ium-1-yl)-3-nitro-1-phenyl-1,8-naphthyridin-2-one chloride
CID 87279391
5-(4-Aminopyridin-1-ium-1-yl)-3-nitroso-1-phenyl-1,6-naphthyridin-2-one
CID 123944481
N-benzyl-2-(4-methylpiperazin-1-yl)-5-nitropyridin-4-amine;bis(4-N-benzyl-6-(4-methylpiperazin-1-yl)pyridine-3,4-diamine);2,4-dichloro-5-nitropyridine;1-methylpiperazine;phenylmethanamine
CID 157528441
N-benzyl-2-(4-methylpiperazin-1-yl)-5-nitropyridin-4-amine;4-N-benzyl-6-(4-methylpiperazin-1-yl)pyridine-3,4-diamine;2,4-dichloro-5-nitropyridine;1-methylpiperazine;phenylmethanamine
CID 157675726
2-chloro-4-methyl-3-nitropyridine;2-chloro-4-methyl-5-nitropyridine;2-chloro-4-methylpyridin-3-amine;4-methyl-3-nitropyridin-2-amine;4-methyl-5-nitropyridin-2-amine;4-methyl-3-nitro-1H-pyridin-2-one;4-methyl-5-nitro-1H-pyridin-2-one;4-methylpyridin-2-amine;4-methylpyridin-3-amine;4-methyl-1H-pyridin-2-one
CID 158311811
4-(4-Aminopyridin-1-ium-1-yl)-3-nitro-1-phenyl-1,8-naphthyridin-2-one
CID 87279392

Frequently Asked Questions

What is the IUPAC name of 5-(4-aminopyridin-1-ium-1-yl)-3-nitro-1-phenyl-1,6-naphthyridin-2-one;5-chloro-3-nitro-1-phenyl-1,6-naphthyridin-2-one;pyridin-4-amine;chloride?
The IUPAC name of 5-(4-aminopyridin-1-ium-1-yl)-3-nitro-1-phenyl-1,6-naphthyridin-2-one;5-chloro-3-nitro-1-phenyl-1,6-naphthyridin-2-one;pyridin-4-amine;chloride (CID 157244404) is 5-(4-aminopyridin-1-ium-1-yl)-3-nitro-1-phenyl-1,6-naphthyridin-2-one;5-chloro-3-nitro-1-phenyl-1,6-naphthyridin-2-one;pyridin-4-amine;chloride.
What is the SMILES notation for 5-(4-aminopyridin-1-ium-1-yl)-3-nitro-1-phenyl-1,6-naphthyridin-2-one;5-chloro-3-nitro-1-phenyl-1,6-naphthyridin-2-one;pyridin-4-amine;chloride?
The canonical SMILES for 5-(4-aminopyridin-1-ium-1-yl)-3-nitro-1-phenyl-1,6-naphthyridin-2-one;5-chloro-3-nitro-1-phenyl-1,6-naphthyridin-2-one;pyridin-4-amine;chloride is Nc1cc[n+](-c2nccc3c2cc([N+](=O)[O-])c(=O)n3-c2ccccc2)cc1.Nc1ccncc1.O=c1c([N+](=O)[O-])cc2c(Cl)nccc2n1-c1ccccc1.[Cl-].
What is the InChIKey of 5-(4-aminopyridin-1-ium-1-yl)-3-nitro-1-phenyl-1,6-naphthyridin-2-one;5-chloro-3-nitro-1-phenyl-1,6-naphthyridin-2-one;pyridin-4-amine;chloride?
The InChIKey is OATNHZGTGOFLCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N5O3.C14H8ClN3O3.C5H6N2.ClH/c20-13-7-10-22(11-8-13)18-15-12-17(24(26)27)19(25)23(16(15)6-9-21-18)14-4-2-1-3-5-14;15-13-10-8-12(18(20)21)14(19)17(11(10)6-7-16-13)9-4-2-1-3-5-9;6-5-1-3-7-4-2-5;/h1-12,20H;1-8H;1-4H,(H2,6,7);1H.
What are the key properties of 5-(4-aminopyridin-1-ium-1-yl)-3-nitro-1-phenyl-1,6-naphthyridin-2-one;5-chloro-3-nitro-1-phenyl-1,6-naphthyridin-2-one;pyridin-4-amine;chloride?
5-(4-aminopyridin-1-ium-1-yl)-3-nitro-1-phenyl-1,6-naphthyridin-2-one;5-chloro-3-nitro-1-phenyl-1,6-naphthyridin-2-one;pyridin-4-amine;chloride has a molecular weight of 791.61 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-aminopyridin-1-ium-1-yl)-3-nitro-1-phenyl-1,6-naphthyridin-2-one;5-chloro-3-nitro-1-phenyl-1,6-naphthyridin-2-one;pyridin-4-amine;chloride is sourced from PubChem (CID 157244404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).