4-methoxy-3-methyl-2-(2-methylphenyl)benzo[g]quinazolin-3-ium

C21H19N2O+ — CID 159859700

IUPAC4-methoxy-3-methyl-2-(2-methylphenyl)benzo[g]quinazolin-3-ium
SMILESCOc1c2cc3ccccc3cc2nc(-c2ccccc2C)[n+]1C
InChIInChI=1S/C21H19N2O/c1-14-8-4-7-11-17(14)20-22-19-13-16-10-6-5-9-15(16)12-18(19)21(24-3)23(20)2/h4-13H,1-3H3/q+1
InChIKeyOAWHHABQTJHEHM-UHFFFAOYSA-N
MW315.40 g/mol
LogP4.20
Rot. Bonds2

About 4-methoxy-3-methyl-2-(2-methylphenyl)benzo[g]quinazolin-3-ium

4-methoxy-3-methyl-2-(2-methylphenyl)benzo[g]quinazolin-3-ium (PubChem CID 159859700) has the molecular formula C21H19N2O+ and a molecular weight of 315.40 g/mol. Its IUPAC name is 4-methoxy-3-methyl-2-(2-methylphenyl)benzo[g]quinazolin-3-ium.

Molecular Properties

Compound Name4-methoxy-3-methyl-2-(2-methylphenyl)benzo[g]quinazolin-3-ium
PubChem CID159859700
Molecular FormulaC21H19N2O+
Molecular Weight315.40 g/mol
Exact Mass315.15
IUPAC Name4-methoxy-3-methyl-2-(2-methylphenyl)benzo[g]quinazolin-3-ium
SMILESCOc1c2cc3ccccc3cc2nc(-c2ccccc2C)[n+]1C
InChIInChI=1S/C21H19N2O/c1-14-8-4-7-11-17(14)20-22-19-13-16-10-6-5-9-15(16)12-18(19)21(24-3)23(20)2/h4-13H,1-3H3/q+1
InChIKeyOAWHHABQTJHEHM-UHFFFAOYSA-N
XLogP4.20
TPSA26.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-methyl-2-(2-methylphenyl)benzo[g]quinazolin-3-ium?
The IUPAC name of 4-methoxy-3-methyl-2-(2-methylphenyl)benzo[g]quinazolin-3-ium (CID 159859700) is 4-methoxy-3-methyl-2-(2-methylphenyl)benzo[g]quinazolin-3-ium.
What is the SMILES notation for 4-methoxy-3-methyl-2-(2-methylphenyl)benzo[g]quinazolin-3-ium?
The canonical SMILES for 4-methoxy-3-methyl-2-(2-methylphenyl)benzo[g]quinazolin-3-ium is COc1c2cc3ccccc3cc2nc(-c2ccccc2C)[n+]1C.
What is the InChIKey of 4-methoxy-3-methyl-2-(2-methylphenyl)benzo[g]quinazolin-3-ium?
The InChIKey is OAWHHABQTJHEHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N2O/c1-14-8-4-7-11-17(14)20-22-19-13-16-10-6-5-9-15(16)12-18(19)21(24-3)23(20)2/h4-13H,1-3H3/q+1.
What are the key properties of 4-methoxy-3-methyl-2-(2-methylphenyl)benzo[g]quinazolin-3-ium?
4-methoxy-3-methyl-2-(2-methylphenyl)benzo[g]quinazolin-3-ium has a molecular weight of 315.40 g/mol, XLogP of 4.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-methyl-2-(2-methylphenyl)benzo[g]quinazolin-3-ium is sourced from PubChem (CID 159859700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).