9-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-8-methylbenzo[f]quinazoline

C24H26N3+ — CID 147456602

IUPAC9-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-8-methylbenzo[f]quinazoline
SMILESCc1cc2ccc3ncncc3c2cc1-c1cc(CC(C)(C)C)cc[n+]1C
InChIInChI=1S/C24H26N3/c1-16-10-18-6-7-22-21(14-25-15-26-22)20(18)12-19(16)23-11-17(8-9-27(23)5)13-24(2,3)4/h6-12,14-15H,13H2,1-5H3/q+1
InChIKeyAXYRJXQOZXYKSN-UHFFFAOYSA-N
MW356.49 g/mol
LogP5.17
Rot. Bonds2

About 9-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-8-methylbenzo[f]quinazoline

9-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-8-methylbenzo[f]quinazoline (PubChem CID 147456602) has the molecular formula C24H26N3+ and a molecular weight of 356.49 g/mol. Its IUPAC name is 9-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-8-methylbenzo[f]quinazoline.

Molecular Properties

Compound Name9-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-8-methylbenzo[f]quinazoline
PubChem CID147456602
Molecular FormulaC24H26N3+
Molecular Weight356.49 g/mol
Exact Mass356.21
IUPAC Name9-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-8-methylbenzo[f]quinazoline
SMILESCc1cc2ccc3ncncc3c2cc1-c1cc(CC(C)(C)C)cc[n+]1C
InChIInChI=1S/C24H26N3/c1-16-10-18-6-7-22-21(14-25-15-26-22)20(18)12-19(16)23-11-17(8-9-27(23)5)13-24(2,3)4/h6-12,14-15H,13H2,1-5H3/q+1
InChIKeyAXYRJXQOZXYKSN-UHFFFAOYSA-N
XLogP5.17
TPSA29.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.49
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-(2,2-dimethylpropyl)-1-methyl-2-(3-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)pyridin-1-ium
CID 177075119
4-(2,2-dimethylpropyl)-1-methyl-2-[2-methyl-4-(2-methylpropyl)phenyl]pyridin-1-ium
CID 160661708
4-(2,2-dimethylpropyl)-1-methyl-2-[2-methyl-5-(2-methylpropyl)phenyl]pyridin-1-ium
CID 159134566
1,4-dimethyl-2-(2-methylphenanthren-3-yl)pyridin-1-ium
CID 159036743
5-[4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-6-methyl-12-azahexacyclo[10.10.1.02,11.03,8.013,18.019,23]tricosa-1(22),2(11),3(8),4,6,9,13,15,17,19(23),20-undecaene
CID 165161127
8-methyl-9-(1-methylpyridin-1-ium-2-yl)benzo[h]quinoline
CID 158880760
4-(2,2-dimethylpropyl)-1-methyl-2-(6-methyl-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)pyridin-1-ium
CID 167357663
2-(3,6-dimethyldibenzofuran-4-yl)-4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium
CID 164797795
4-(2,2-dimethylpropyl)-1-methyl-2-(3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)pyridin-1-ium
CID 167357541
6-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-3-naphthalen-2-yldibenzofuran-4-carbonitrile
CID 164850024
6-(2,2-dimethylpropyl)-2-methyl-1-(2-methyl-4-phenylphenyl)isoquinolin-2-ium
CID 155639193
4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium
CID 140920752

Frequently Asked Questions

What is the IUPAC name of 9-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-8-methylbenzo[f]quinazoline?
The IUPAC name of 9-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-8-methylbenzo[f]quinazoline (CID 147456602) is 9-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-8-methylbenzo[f]quinazoline.
What is the SMILES notation for 9-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-8-methylbenzo[f]quinazoline?
The canonical SMILES for 9-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-8-methylbenzo[f]quinazoline is Cc1cc2ccc3ncncc3c2cc1-c1cc(CC(C)(C)C)cc[n+]1C.
What is the InChIKey of 9-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-8-methylbenzo[f]quinazoline?
The InChIKey is AXYRJXQOZXYKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N3/c1-16-10-18-6-7-22-21(14-25-15-26-22)20(18)12-19(16)23-11-17(8-9-27(23)5)13-24(2,3)4/h6-12,14-15H,13H2,1-5H3/q+1.
What are the key properties of 9-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-8-methylbenzo[f]quinazoline?
9-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-8-methylbenzo[f]quinazoline has a molecular weight of 356.49 g/mol, XLogP of 5.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-8-methylbenzo[f]quinazoline is sourced from PubChem (CID 147456602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).