1-methyl-3,4-diphenyl-2H-quinazolin-3-ium

C21H19N2+ — CID 21342236

IUPAC1-methyl-3,4-diphenyl-2H-quinazolin-3-ium
SMILESCN1C[N+](c2ccccc2)=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C21H19N2/c1-22-16-23(18-12-6-3-7-13-18)21(17-10-4-2-5-11-17)19-14-8-9-15-20(19)22/h2-15H,16H2,1H3/q+1
InChIKeyXOZZUJCFPKWWIL-UHFFFAOYSA-N
MW299.40 g/mol
LogP4.28
Rot. Bonds2

About 1-methyl-3,4-diphenyl-2H-quinazolin-3-ium

1-methyl-3,4-diphenyl-2H-quinazolin-3-ium (PubChem CID 21342236) has the molecular formula C21H19N2+ and a molecular weight of 299.40 g/mol. Its IUPAC name is 1-methyl-3,4-diphenyl-2H-quinazolin-3-ium.

Molecular Properties

Compound Name1-methyl-3,4-diphenyl-2H-quinazolin-3-ium
PubChem CID21342236
Molecular FormulaC21H19N2+
Molecular Weight299.40 g/mol
Exact Mass299.15
IUPAC Name1-methyl-3,4-diphenyl-2H-quinazolin-3-ium
SMILESCN1C[N+](c2ccccc2)=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C21H19N2/c1-22-16-23(18-12-6-3-7-13-18)21(17-10-4-2-5-11-17)19-14-8-9-15-20(19)22/h2-15H,16H2,1H3/q+1
InChIKeyXOZZUJCFPKWWIL-UHFFFAOYSA-N
XLogP4.28
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 54.28
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 1-methyl-3,4-diphenyl-2H-quinazolin-3-ium?
The IUPAC name of 1-methyl-3,4-diphenyl-2H-quinazolin-3-ium (CID 21342236) is 1-methyl-3,4-diphenyl-2H-quinazolin-3-ium.
What is the SMILES notation for 1-methyl-3,4-diphenyl-2H-quinazolin-3-ium?
The canonical SMILES for 1-methyl-3,4-diphenyl-2H-quinazolin-3-ium is CN1C[N+](c2ccccc2)=C(c2ccccc2)c2ccccc21.
What is the InChIKey of 1-methyl-3,4-diphenyl-2H-quinazolin-3-ium?
The InChIKey is XOZZUJCFPKWWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N2/c1-22-16-23(18-12-6-3-7-13-18)21(17-10-4-2-5-11-17)19-14-8-9-15-20(19)22/h2-15H,16H2,1H3/q+1.
What are the key properties of 1-methyl-3,4-diphenyl-2H-quinazolin-3-ium?
1-methyl-3,4-diphenyl-2H-quinazolin-3-ium has a molecular weight of 299.40 g/mol, XLogP of 4.28, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3,4-diphenyl-2H-quinazolin-3-ium is sourced from PubChem (CID 21342236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).