6-(3,3-dimethylcyclopentyl)-2-methyl-8-(4-methylphenyl)-3-(2,3,5-trimethylphenyl)isoquinolin-2-ium

C33H38N+ — CID 169055566

IUPAC6-(3,3-dimethylcyclopentyl)-2-methyl-8-(4-methylphenyl)-3-(2,3,5-trimethylphenyl)isoquinolin-2-ium
SMILESCc1ccc(-c2cc(C3CCC(C)(C)C3)cc3cc(-c4cc(C)cc(C)c4C)[n+](C)cc23)cc1
InChIInChI=1S/C33H38N/c1-21-8-10-25(11-9-21)30-17-27(26-12-13-33(5,6)19-26)16-28-18-32(34(7)20-31(28)30)29-15-22(2)14-23(3)24(29)4/h8-11,14-18,20,26H,12-13,19H2,1-7H3/q+1
InChIKeyPXBRSFCNOVRLNJ-UHFFFAOYSA-N
MW448.67 g/mol
LogP8.53
Rot. Bonds3

About 6-(3,3-dimethylcyclopentyl)-2-methyl-8-(4-methylphenyl)-3-(2,3,5-trimethylphenyl)isoquinolin-2-ium

6-(3,3-dimethylcyclopentyl)-2-methyl-8-(4-methylphenyl)-3-(2,3,5-trimethylphenyl)isoquinolin-2-ium (PubChem CID 169055566) has the molecular formula C33H38N+ and a molecular weight of 448.67 g/mol. Its IUPAC name is 6-(3,3-dimethylcyclopentyl)-2-methyl-8-(4-methylphenyl)-3-(2,3,5-trimethylphenyl)isoquinolin-2-ium.

Molecular Properties

Compound Name6-(3,3-dimethylcyclopentyl)-2-methyl-8-(4-methylphenyl)-3-(2,3,5-trimethylphenyl)isoquinolin-2-ium
PubChem CID169055566
Molecular FormulaC33H38N+
Molecular Weight448.67 g/mol
Exact Mass448.30
IUPAC Name6-(3,3-dimethylcyclopentyl)-2-methyl-8-(4-methylphenyl)-3-(2,3,5-trimethylphenyl)isoquinolin-2-ium
SMILESCc1ccc(-c2cc(C3CCC(C)(C)C3)cc3cc(-c4cc(C)cc(C)c4C)[n+](C)cc23)cc1
InChIInChI=1S/C33H38N/c1-21-8-10-25(11-9-21)30-17-27(26-12-13-33(5,6)19-26)16-28-18-32(34(7)20-31(28)30)29-15-22(2)14-23(3)24(29)4/h8-11,14-18,20,26H,12-13,19H2,1-7H3/q+1
InChIKeyPXBRSFCNOVRLNJ-UHFFFAOYSA-N
XLogP8.53
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.67
LogP ≤ 58.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 6-(3,3-dimethylcyclopentyl)-2-methyl-8-(4-methylphenyl)-3-(2,3,5-trimethylphenyl)isoquinolin-2-ium with MolForge

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Related Compounds

7-(3,3-dimethylcyclopentyl)-2,3-dimethyl-4-(2,3,5-trimethylphenyl)quinazolin-3-ium
CID 169055388
3-(5-cyclopentyl-2,3-dimethylphenyl)-2,6-dimethylisoquinolin-2-ium
CID 176592510
4-(4,4-dimethylcyclohexyl)-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium
CID 140802297
6-(3,3-dimethylcyclopentyl)-1-(3,5-dimethylphenyl)-3-methylisoquinoline
CID 170222364
6-[(1-isocyanocyclopentyl)methyl]-2-methyl-3-(2,3,5-trimethylphenyl)isoquinolin-2-ium
CID 166501206
4-cyclopentyl-1,6-dimethyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium
CID 166501264
7-(3,3-dimethylcyclopentyl)-1-(3-methyl-9H-fluoren-1-yl)-4-(4-methylphenyl)isoquinoline
CID 170221173
1,2,4-trimethyl-6-(2,3,5-trimethylphenyl)pyridin-1-ium
CID 164797263
5-(6-cyclohexylnaphthalen-2-yl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium
CID 140829940
8-[6-(3,3-dimethylcyclopentyl)-4-methylisoquinolin-1-yl]-2,6-dimethyl-[1]benzofuro[2,3-b]pyridine
CID 169055462
5-cyclohexyl-2-(2,4-dimethylphenyl)-1-methylpyridin-1-ium
CID 156621814
2-(2,4-dimethylphenyl)sulfonyl-4,4-dimethylcyclohexan-1-amine
CID 64640842

Frequently Asked Questions

What is the IUPAC name of 6-(3,3-dimethylcyclopentyl)-2-methyl-8-(4-methylphenyl)-3-(2,3,5-trimethylphenyl)isoquinolin-2-ium?
The IUPAC name of 6-(3,3-dimethylcyclopentyl)-2-methyl-8-(4-methylphenyl)-3-(2,3,5-trimethylphenyl)isoquinolin-2-ium (CID 169055566) is 6-(3,3-dimethylcyclopentyl)-2-methyl-8-(4-methylphenyl)-3-(2,3,5-trimethylphenyl)isoquinolin-2-ium.
What is the SMILES notation for 6-(3,3-dimethylcyclopentyl)-2-methyl-8-(4-methylphenyl)-3-(2,3,5-trimethylphenyl)isoquinolin-2-ium?
The canonical SMILES for 6-(3,3-dimethylcyclopentyl)-2-methyl-8-(4-methylphenyl)-3-(2,3,5-trimethylphenyl)isoquinolin-2-ium is Cc1ccc(-c2cc(C3CCC(C)(C)C3)cc3cc(-c4cc(C)cc(C)c4C)[n+](C)cc23)cc1.
What is the InChIKey of 6-(3,3-dimethylcyclopentyl)-2-methyl-8-(4-methylphenyl)-3-(2,3,5-trimethylphenyl)isoquinolin-2-ium?
The InChIKey is PXBRSFCNOVRLNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N/c1-21-8-10-25(11-9-21)30-17-27(26-12-13-33(5,6)19-26)16-28-18-32(34(7)20-31(28)30)29-15-22(2)14-23(3)24(29)4/h8-11,14-18,20,26H,12-13,19H2,1-7H3/q+1.
What are the key properties of 6-(3,3-dimethylcyclopentyl)-2-methyl-8-(4-methylphenyl)-3-(2,3,5-trimethylphenyl)isoquinolin-2-ium?
6-(3,3-dimethylcyclopentyl)-2-methyl-8-(4-methylphenyl)-3-(2,3,5-trimethylphenyl)isoquinolin-2-ium has a molecular weight of 448.67 g/mol, XLogP of 8.53, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,3-dimethylcyclopentyl)-2-methyl-8-(4-methylphenyl)-3-(2,3,5-trimethylphenyl)isoquinolin-2-ium is sourced from PubChem (CID 169055566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).