1,4-dimethyl-5-(2-methylpropyl)-2-(2,3,5-trimethylphenyl)quinazolin-1-ium

C23H29N2+ — CID 169055601

IUPAC1,4-dimethyl-5-(2-methylpropyl)-2-(2,3,5-trimethylphenyl)quinazolin-1-ium
SMILESCc1cc(C)c(C)c(-c2nc(C)c3c(CC(C)C)cccc3[n+]2C)c1
InChIInChI=1S/C23H29N2/c1-14(2)11-19-9-8-10-21-22(19)18(6)24-23(25(21)7)20-13-15(3)12-16(4)17(20)5/h8-10,12-14H,11H2,1-7H3/q+1
InChIKeyVOIVTNJJSOWOTI-UHFFFAOYSA-N
MW333.50 g/mol
LogP5.16
Rot. Bonds3

About 1,4-dimethyl-5-(2-methylpropyl)-2-(2,3,5-trimethylphenyl)quinazolin-1-ium

1,4-dimethyl-5-(2-methylpropyl)-2-(2,3,5-trimethylphenyl)quinazolin-1-ium (PubChem CID 169055601) has the molecular formula C23H29N2+ and a molecular weight of 333.50 g/mol. Its IUPAC name is 1,4-dimethyl-5-(2-methylpropyl)-2-(2,3,5-trimethylphenyl)quinazolin-1-ium.

Molecular Properties

Compound Name1,4-dimethyl-5-(2-methylpropyl)-2-(2,3,5-trimethylphenyl)quinazolin-1-ium
PubChem CID169055601
Molecular FormulaC23H29N2+
Molecular Weight333.50 g/mol
Exact Mass333.23
IUPAC Name1,4-dimethyl-5-(2-methylpropyl)-2-(2,3,5-trimethylphenyl)quinazolin-1-ium
SMILESCc1cc(C)c(C)c(-c2nc(C)c3c(CC(C)C)cccc3[n+]2C)c1
InChIInChI=1S/C23H29N2/c1-14(2)11-19-9-8-10-21-22(19)18(6)24-23(25(21)7)20-13-15(3)12-16(4)17(20)5/h8-10,12-14H,11H2,1-7H3/q+1
InChIKeyVOIVTNJJSOWOTI-UHFFFAOYSA-N
XLogP5.16
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.50
LogP ≤ 55.16
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 1,4-dimethyl-5-(2-methylpropyl)-2-(2,3,5-trimethylphenyl)quinazolin-1-ium?
The IUPAC name of 1,4-dimethyl-5-(2-methylpropyl)-2-(2,3,5-trimethylphenyl)quinazolin-1-ium (CID 169055601) is 1,4-dimethyl-5-(2-methylpropyl)-2-(2,3,5-trimethylphenyl)quinazolin-1-ium.
What is the SMILES notation for 1,4-dimethyl-5-(2-methylpropyl)-2-(2,3,5-trimethylphenyl)quinazolin-1-ium?
The canonical SMILES for 1,4-dimethyl-5-(2-methylpropyl)-2-(2,3,5-trimethylphenyl)quinazolin-1-ium is Cc1cc(C)c(C)c(-c2nc(C)c3c(CC(C)C)cccc3[n+]2C)c1.
What is the InChIKey of 1,4-dimethyl-5-(2-methylpropyl)-2-(2,3,5-trimethylphenyl)quinazolin-1-ium?
The InChIKey is VOIVTNJJSOWOTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N2/c1-14(2)11-19-9-8-10-21-22(19)18(6)24-23(25(21)7)20-13-15(3)12-16(4)17(20)5/h8-10,12-14H,11H2,1-7H3/q+1.
What are the key properties of 1,4-dimethyl-5-(2-methylpropyl)-2-(2,3,5-trimethylphenyl)quinazolin-1-ium?
1,4-dimethyl-5-(2-methylpropyl)-2-(2,3,5-trimethylphenyl)quinazolin-1-ium has a molecular weight of 333.50 g/mol, XLogP of 5.16, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-5-(2-methylpropyl)-2-(2,3,5-trimethylphenyl)quinazolin-1-ium is sourced from PubChem (CID 169055601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).