2-(1,6-dimethylquinolin-1-ium-3-yl)-6-methyl-5-nitroquinoline iodide

C21H18IN3O2 — CID 44784612

IUPAC2-(1,6-dimethylquinolin-1-ium-3-yl)-6-methyl-5-nitroquinoline iodide
SMILESCc1ccc2c(c1)cc(-c1ccc3c([N+](=O)[O-])c(C)ccc3n1)c[n+]2C.[I-]
InChIInChI=1S/C21H18N3O2.HI/c1-13-4-9-20-15(10-13)11-16(12-23(20)3)18-8-6-17-19(22-18)7-5-14(2)21(17)24(25)26;/h4-12H,1-3H3;1H/q+1;/p-1
InChIKeyTZXQTBWLSQDTGO-UHFFFAOYSA-M
MW471.30 g/mol
LogP1.41
Rot. Bonds2

About 2-(1,6-dimethylquinolin-1-ium-3-yl)-6-methyl-5-nitroquinoline iodide

2-(1,6-dimethylquinolin-1-ium-3-yl)-6-methyl-5-nitroquinoline iodide (PubChem CID 44784612) has the molecular formula C21H18IN3O2 and a molecular weight of 471.30 g/mol. Its IUPAC name is 2-(1,6-dimethylquinolin-1-ium-3-yl)-6-methyl-5-nitroquinoline iodide.

Molecular Properties

Compound Name2-(1,6-dimethylquinolin-1-ium-3-yl)-6-methyl-5-nitroquinoline iodide
PubChem CID44784612
Molecular FormulaC21H18IN3O2
Molecular Weight471.30 g/mol
Exact Mass471.04
IUPAC Name2-(1,6-dimethylquinolin-1-ium-3-yl)-6-methyl-5-nitroquinoline iodide
SMILESCc1ccc2c(c1)cc(-c1ccc3c([N+](=O)[O-])c(C)ccc3n1)c[n+]2C.[I-]
InChIInChI=1S/C21H18N3O2.HI/c1-13-4-9-20-15(10-13)11-16(12-23(20)3)18-8-6-17-19(22-18)7-5-14(2)21(17)24(25)26;/h4-12H,1-3H3;1H/q+1;/p-1
InChIKeyTZXQTBWLSQDTGO-UHFFFAOYSA-M
XLogP1.41
TPSA59.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.30
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-(1,6-dimethylquinolin-1-ium-3-yl)-6-methyl-5-nitroquinoline iodide?
The IUPAC name of 2-(1,6-dimethylquinolin-1-ium-3-yl)-6-methyl-5-nitroquinoline iodide (CID 44784612) is 2-(1,6-dimethylquinolin-1-ium-3-yl)-6-methyl-5-nitroquinoline iodide.
What is the SMILES notation for 2-(1,6-dimethylquinolin-1-ium-3-yl)-6-methyl-5-nitroquinoline iodide?
The canonical SMILES for 2-(1,6-dimethylquinolin-1-ium-3-yl)-6-methyl-5-nitroquinoline iodide is Cc1ccc2c(c1)cc(-c1ccc3c([N+](=O)[O-])c(C)ccc3n1)c[n+]2C.[I-].
What is the InChIKey of 2-(1,6-dimethylquinolin-1-ium-3-yl)-6-methyl-5-nitroquinoline iodide?
The InChIKey is TZXQTBWLSQDTGO-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H18N3O2.HI/c1-13-4-9-20-15(10-13)11-16(12-23(20)3)18-8-6-17-19(22-18)7-5-14(2)21(17)24(25)26;/h4-12H,1-3H3;1H/q+1;/p-1.
What are the key properties of 2-(1,6-dimethylquinolin-1-ium-3-yl)-6-methyl-5-nitroquinoline iodide?
2-(1,6-dimethylquinolin-1-ium-3-yl)-6-methyl-5-nitroquinoline iodide has a molecular weight of 471.30 g/mol, XLogP of 1.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,6-dimethylquinolin-1-ium-3-yl)-6-methyl-5-nitroquinoline iodide is sourced from PubChem (CID 44784612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).