2-(1-methylquinolin-1-ium-3-yl)-8-nitroquinoline chloride

C19H14ClN3O2 — CID 46877455

IUPAC2-(1-methylquinolin-1-ium-3-yl)-8-nitroquinoline chloride
SMILESC[n+]1cc(-c2ccc3cccc([N+](=O)[O-])c3n2)cc2ccccc21.[Cl-]
InChIInChI=1S/C19H14N3O2.ClH/c1-21-12-15(11-14-5-2-3-7-17(14)21)16-10-9-13-6-4-8-18(22(23)24)19(13)20-16;/h2-12H,1H3;1H/q+1;/p-1
InChIKeySPMCBFCWFDFUHZ-UHFFFAOYSA-M
MW351.79 g/mol
LogP0.79
Rot. Bonds2

About 2-(1-methylquinolin-1-ium-3-yl)-8-nitroquinoline chloride

2-(1-methylquinolin-1-ium-3-yl)-8-nitroquinoline chloride (PubChem CID 46877455) has the molecular formula C19H14ClN3O2 and a molecular weight of 351.79 g/mol. Its IUPAC name is 2-(1-methylquinolin-1-ium-3-yl)-8-nitroquinoline chloride.

Molecular Properties

Compound Name2-(1-methylquinolin-1-ium-3-yl)-8-nitroquinoline chloride
PubChem CID46877455
Molecular FormulaC19H14ClN3O2
Molecular Weight351.79 g/mol
Exact Mass351.08
IUPAC Name2-(1-methylquinolin-1-ium-3-yl)-8-nitroquinoline chloride
SMILESC[n+]1cc(-c2ccc3cccc([N+](=O)[O-])c3n2)cc2ccccc21.[Cl-]
InChIInChI=1S/C19H14N3O2.ClH/c1-21-12-15(11-14-5-2-3-7-17(14)21)16-10-9-13-6-4-8-18(22(23)24)19(13)20-16;/h2-12H,1H3;1H/q+1;/p-1
InChIKeySPMCBFCWFDFUHZ-UHFFFAOYSA-M
XLogP0.79
TPSA59.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.79
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', '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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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylquinolin-1-ium-3-yl)-8-nitroquinoline chloride?
The IUPAC name of 2-(1-methylquinolin-1-ium-3-yl)-8-nitroquinoline chloride (CID 46877455) is 2-(1-methylquinolin-1-ium-3-yl)-8-nitroquinoline chloride.
What is the SMILES notation for 2-(1-methylquinolin-1-ium-3-yl)-8-nitroquinoline chloride?
The canonical SMILES for 2-(1-methylquinolin-1-ium-3-yl)-8-nitroquinoline chloride is C[n+]1cc(-c2ccc3cccc([N+](=O)[O-])c3n2)cc2ccccc21.[Cl-].
What is the InChIKey of 2-(1-methylquinolin-1-ium-3-yl)-8-nitroquinoline chloride?
The InChIKey is SPMCBFCWFDFUHZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H14N3O2.ClH/c1-21-12-15(11-14-5-2-3-7-17(14)21)16-10-9-13-6-4-8-18(22(23)24)19(13)20-16;/h2-12H,1H3;1H/q+1;/p-1.
What are the key properties of 2-(1-methylquinolin-1-ium-3-yl)-8-nitroquinoline chloride?
2-(1-methylquinolin-1-ium-3-yl)-8-nitroquinoline chloride has a molecular weight of 351.79 g/mol, XLogP of 0.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylquinolin-1-ium-3-yl)-8-nitroquinoline chloride is sourced from PubChem (CID 46877455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).