7-(3,3-dimethylcyclopentyl)-2,3-dimethyl-4-(2,3,5-trimethylphenyl)quinazolin-3-ium

C26H33N2+ — CID 169055388

IUPAC7-(3,3-dimethylcyclopentyl)-2,3-dimethyl-4-(2,3,5-trimethylphenyl)quinazolin-3-ium
SMILESCc1cc(C)c(C)c(-c2c3ccc(C4CCC(C)(C)C4)cc3nc(C)[n+]2C)c1
InChIInChI=1S/C26H33N2/c1-16-12-17(2)18(3)23(13-16)25-22-9-8-20(21-10-11-26(5,6)15-21)14-24(22)27-19(4)28(25)7/h8-9,12-14,21H,10-11,15H2,1-7H3/q+1
InChIKeySGHDSJDRIVWQCG-UHFFFAOYSA-N
MW373.56 g/mol
LogP6.25
Rot. Bonds2

About 7-(3,3-dimethylcyclopentyl)-2,3-dimethyl-4-(2,3,5-trimethylphenyl)quinazolin-3-ium

7-(3,3-dimethylcyclopentyl)-2,3-dimethyl-4-(2,3,5-trimethylphenyl)quinazolin-3-ium (PubChem CID 169055388) has the molecular formula C26H33N2+ and a molecular weight of 373.56 g/mol. Its IUPAC name is 7-(3,3-dimethylcyclopentyl)-2,3-dimethyl-4-(2,3,5-trimethylphenyl)quinazolin-3-ium.

Molecular Properties

Compound Name7-(3,3-dimethylcyclopentyl)-2,3-dimethyl-4-(2,3,5-trimethylphenyl)quinazolin-3-ium
PubChem CID169055388
Molecular FormulaC26H33N2+
Molecular Weight373.56 g/mol
Exact Mass373.26
IUPAC Name7-(3,3-dimethylcyclopentyl)-2,3-dimethyl-4-(2,3,5-trimethylphenyl)quinazolin-3-ium
SMILESCc1cc(C)c(C)c(-c2c3ccc(C4CCC(C)(C)C4)cc3nc(C)[n+]2C)c1
InChIInChI=1S/C26H33N2/c1-16-12-17(2)18(3)23(13-16)25-22-9-8-20(21-10-11-26(5,6)15-21)14-24(22)27-19(4)28(25)7/h8-9,12-14,21H,10-11,15H2,1-7H3/q+1
InChIKeySGHDSJDRIVWQCG-UHFFFAOYSA-N
XLogP6.25
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.56
LogP ≤ 56.25
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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Related Compounds

6-(3,3-dimethylcyclopentyl)-2-methyl-8-(4-methylphenyl)-3-(2,3,5-trimethylphenyl)isoquinolin-2-ium
CID 169055566
6,7-dimethyl-2-propan-2-yl-5-(2,3,5-trimethylphenyl)-1,6-naphthyridin-6-ium
CID 161413854
8-[6-(3,3-dimethylcyclopentyl)-4-methylisoquinolin-1-yl]-2,6-dimethyl-[1]benzofuro[2,3-b]pyridine
CID 169055462
6-(3,3-dimethylcyclopentyl)-1-(3,5-dimethylphenyl)-3-methylisoquinoline
CID 170222364
7-cyclopentyl-4-(2,3,5-trimethylphenyl)quinazoline
CID 130343427
4-(4,4-dimethylcyclohexyl)-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium
CID 140802297
1-chloro-6-(3,3-dimethylcyclopentyl)isoquinoline
CID 171430158
3,4-dideuterio-1-[5-(2-deuteriopropan-2-yl)-2,3-dimethylphenyl]-6-(4,4-dimethylcyclohexyl)-2-methylisoquinolin-2-ium
CID 161120621
6-(4,4-dimethylcyclohexyl)-1-(4-fluoro-2,3,5-trimethylphenyl)-2-methylisoquinolin-2-ium
CID 155638963
1-(5-cyclohexyl-2,3-dimethylphenyl)-6-cyclopentyl-2,3-dimethylisoquinolin-2-ium
CID 158878234
3-cyclopentyl-7-(3,3-dimethylcyclopentyl)-1-(3-methyl-9H-fluoren-1-yl)isoquinoline
CID 170221187
7-(3,3-difluorocyclopentyl)-4-(3,5-dimethylphenyl)-2-methylquinazoline
CID 170222248

Frequently Asked Questions

What is the IUPAC name of 7-(3,3-dimethylcyclopentyl)-2,3-dimethyl-4-(2,3,5-trimethylphenyl)quinazolin-3-ium?
The IUPAC name of 7-(3,3-dimethylcyclopentyl)-2,3-dimethyl-4-(2,3,5-trimethylphenyl)quinazolin-3-ium (CID 169055388) is 7-(3,3-dimethylcyclopentyl)-2,3-dimethyl-4-(2,3,5-trimethylphenyl)quinazolin-3-ium.
What is the SMILES notation for 7-(3,3-dimethylcyclopentyl)-2,3-dimethyl-4-(2,3,5-trimethylphenyl)quinazolin-3-ium?
The canonical SMILES for 7-(3,3-dimethylcyclopentyl)-2,3-dimethyl-4-(2,3,5-trimethylphenyl)quinazolin-3-ium is Cc1cc(C)c(C)c(-c2c3ccc(C4CCC(C)(C)C4)cc3nc(C)[n+]2C)c1.
What is the InChIKey of 7-(3,3-dimethylcyclopentyl)-2,3-dimethyl-4-(2,3,5-trimethylphenyl)quinazolin-3-ium?
The InChIKey is SGHDSJDRIVWQCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N2/c1-16-12-17(2)18(3)23(13-16)25-22-9-8-20(21-10-11-26(5,6)15-21)14-24(22)27-19(4)28(25)7/h8-9,12-14,21H,10-11,15H2,1-7H3/q+1.
What are the key properties of 7-(3,3-dimethylcyclopentyl)-2,3-dimethyl-4-(2,3,5-trimethylphenyl)quinazolin-3-ium?
7-(3,3-dimethylcyclopentyl)-2,3-dimethyl-4-(2,3,5-trimethylphenyl)quinazolin-3-ium has a molecular weight of 373.56 g/mol, XLogP of 6.25, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,3-dimethylcyclopentyl)-2,3-dimethyl-4-(2,3,5-trimethylphenyl)quinazolin-3-ium is sourced from PubChem (CID 169055388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).