4-(2,3-dimethylphenyl)-3-methylquinazolin-3-ium

C17H17N2+ — CID 170102494

IUPAC4-(2,3-dimethylphenyl)-3-methylquinazolin-3-ium
SMILESCc1cccc(-c2c3ccccc3nc[n+]2C)c1C
InChIInChI=1S/C17H17N2/c1-12-7-6-9-14(13(12)2)17-15-8-4-5-10-16(15)18-11-19(17)3/h4-11H,1-3H3/q+1
InChIKeyATUGNKRPZLWAQD-UHFFFAOYSA-N
MW249.34 g/mol
LogP3.34
Rot. Bonds1

About 4-(2,3-dimethylphenyl)-3-methylquinazolin-3-ium

4-(2,3-dimethylphenyl)-3-methylquinazolin-3-ium (PubChem CID 170102494) has the molecular formula C17H17N2+ and a molecular weight of 249.34 g/mol. Its IUPAC name is 4-(2,3-dimethylphenyl)-3-methylquinazolin-3-ium.

Molecular Properties

Compound Name4-(2,3-dimethylphenyl)-3-methylquinazolin-3-ium
PubChem CID170102494
Molecular FormulaC17H17N2+
Molecular Weight249.34 g/mol
Exact Mass249.14
IUPAC Name4-(2,3-dimethylphenyl)-3-methylquinazolin-3-ium
SMILESCc1cccc(-c2c3ccccc3nc[n+]2C)c1C
InChIInChI=1S/C17H17N2/c1-12-7-6-9-14(13(12)2)17-15-8-4-5-10-16(15)18-11-19(17)3/h4-11H,1-3H3/q+1
InChIKeyATUGNKRPZLWAQD-UHFFFAOYSA-N
XLogP3.34
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dimethylphenyl)-3-methylquinazolin-3-ium?
The IUPAC name of 4-(2,3-dimethylphenyl)-3-methylquinazolin-3-ium (CID 170102494) is 4-(2,3-dimethylphenyl)-3-methylquinazolin-3-ium.
What is the SMILES notation for 4-(2,3-dimethylphenyl)-3-methylquinazolin-3-ium?
The canonical SMILES for 4-(2,3-dimethylphenyl)-3-methylquinazolin-3-ium is Cc1cccc(-c2c3ccccc3nc[n+]2C)c1C.
What is the InChIKey of 4-(2,3-dimethylphenyl)-3-methylquinazolin-3-ium?
The InChIKey is ATUGNKRPZLWAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N2/c1-12-7-6-9-14(13(12)2)17-15-8-4-5-10-16(15)18-11-19(17)3/h4-11H,1-3H3/q+1.
What are the key properties of 4-(2,3-dimethylphenyl)-3-methylquinazolin-3-ium?
4-(2,3-dimethylphenyl)-3-methylquinazolin-3-ium has a molecular weight of 249.34 g/mol, XLogP of 3.34, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dimethylphenyl)-3-methylquinazolin-3-ium is sourced from PubChem (CID 170102494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).