1,8-dimethyl-1,3-diphenyl-2H-quinazoline-1,3-diium

C22H22N2+2 — CID 21342209

IUPAC1,8-dimethyl-1,3-diphenyl-2H-quinazoline-1,3-diium
SMILESCc1cccc2c1[N+](C)(c1ccccc1)C[N+](c1ccccc1)=C2
InChIInChI=1S/C22H22N2/c1-18-10-9-11-19-16-23(20-12-5-3-6-13-20)17-24(2,22(18)19)21-14-7-4-8-15-21/h3-16H,17H2,1-2H3/q+2
InChIKeyDMHIOQURWALKDE-UHFFFAOYSA-N
MW314.43 g/mol
LogP5.00
Rot. Bonds2

About 1,8-dimethyl-1,3-diphenyl-2H-quinazoline-1,3-diium

1,8-dimethyl-1,3-diphenyl-2H-quinazoline-1,3-diium (PubChem CID 21342209) has the molecular formula C22H22N2+2 and a molecular weight of 314.43 g/mol. Its IUPAC name is 1,8-dimethyl-1,3-diphenyl-2H-quinazoline-1,3-diium.

Molecular Properties

Compound Name1,8-dimethyl-1,3-diphenyl-2H-quinazoline-1,3-diium
PubChem CID21342209
Molecular FormulaC22H22N2+2
Molecular Weight314.43 g/mol
Exact Mass314.18
IUPAC Name1,8-dimethyl-1,3-diphenyl-2H-quinazoline-1,3-diium
SMILESCc1cccc2c1[N+](C)(c1ccccc1)C[N+](c1ccccc1)=C2
InChIInChI=1S/C22H22N2/c1-18-10-9-11-19-16-23(20-12-5-3-6-13-20)17-24(2,22(18)19)21-14-7-4-8-15-21/h3-16H,17H2,1-2H3/q+2
InChIKeyDMHIOQURWALKDE-UHFFFAOYSA-N
XLogP5.00
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,8-dimethyl-1,3-diphenyl-2H-quinazoline-1,3-diium?
The IUPAC name of 1,8-dimethyl-1,3-diphenyl-2H-quinazoline-1,3-diium (CID 21342209) is 1,8-dimethyl-1,3-diphenyl-2H-quinazoline-1,3-diium.
What is the SMILES notation for 1,8-dimethyl-1,3-diphenyl-2H-quinazoline-1,3-diium?
The canonical SMILES for 1,8-dimethyl-1,3-diphenyl-2H-quinazoline-1,3-diium is Cc1cccc2c1[N+](C)(c1ccccc1)C[N+](c1ccccc1)=C2.
What is the InChIKey of 1,8-dimethyl-1,3-diphenyl-2H-quinazoline-1,3-diium?
The InChIKey is DMHIOQURWALKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2/c1-18-10-9-11-19-16-23(20-12-5-3-6-13-20)17-24(2,22(18)19)21-14-7-4-8-15-21/h3-16H,17H2,1-2H3/q+2.
What are the key properties of 1,8-dimethyl-1,3-diphenyl-2H-quinazoline-1,3-diium?
1,8-dimethyl-1,3-diphenyl-2H-quinazoline-1,3-diium has a molecular weight of 314.43 g/mol, XLogP of 5.00, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-dimethyl-1,3-diphenyl-2H-quinazoline-1,3-diium is sourced from PubChem (CID 21342209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).