4-deuterio-2,3,7-trimethyl-6-pentan-3-yl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium

C26H34N+ — CID 158690405

IUPAC4-deuterio-2,3,7-trimethyl-6-pentan-3-yl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium
SMILES[2H]c1c(C)[n+](C)c(-c2cc(C)cc(C)c2C)c2cc(C)c(C(CC)CC)cc12
InChIInChI=1S/C26H34N/c1-9-21(10-2)23-15-22-14-19(6)27(8)26(25(22)13-18(23)5)24-12-16(3)11-17(4)20(24)7/h11-15,21H,9-10H2,1-8H3/q+1/i14D
InChIKeyBINMEKRIAQENKM-FCFVPJCTSA-N
MW361.57 g/mol
LogP6.78
Rot. Bonds4

About 4-deuterio-2,3,7-trimethyl-6-pentan-3-yl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium

4-deuterio-2,3,7-trimethyl-6-pentan-3-yl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium (PubChem CID 158690405) has the molecular formula C26H34N+ and a molecular weight of 361.57 g/mol. Its IUPAC name is 4-deuterio-2,3,7-trimethyl-6-pentan-3-yl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium.

Molecular Properties

Compound Name4-deuterio-2,3,7-trimethyl-6-pentan-3-yl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium
PubChem CID158690405
Molecular FormulaC26H34N+
Molecular Weight361.57 g/mol
Exact Mass361.27
IUPAC Name4-deuterio-2,3,7-trimethyl-6-pentan-3-yl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium
SMILES[2H]c1c(C)[n+](C)c(-c2cc(C)cc(C)c2C)c2cc(C)c(C(CC)CC)cc12
InChIInChI=1S/C26H34N/c1-9-21(10-2)23-15-22-14-19(6)27(8)26(25(22)13-18(23)5)24-12-16(3)11-17(4)20(24)7/h11-15,21H,9-10H2,1-8H3/q+1/i14D
InChIKeyBINMEKRIAQENKM-FCFVPJCTSA-N
XLogP6.78
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.57
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 4-deuterio-2,3,7-trimethyl-6-pentan-3-yl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium with MolForge

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Launch Full Analysis

Related Compounds

4-deuterio-6-(2,4-dimethylpentan-3-yl)-2,3,7-trimethyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium
CID 158978662
4-deuterio-8-fluoro-2,3-dimethyl-1-(2,3,5-trimethylphenyl)benzo[h]isoquinolin-2-ium
CID 158016116
6-(cyclopentylmethyl)-4-deuterio-2,3,7-trimethyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;4-deuterio-6-(4,4-dimethylcyclohexyl)-2,3,7-trimethyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;4-deuterio-6-(2,4-dimethylpentan-3-yl)-2,3,7-trimethyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;4-deuterio-6-(2,2-dimethylpropyl)-2,3,7-trimethyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;4-deuterio-6-(1,1-dimethylsilinan-4-yl)-2,3,7-trimethyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium
CID 158978659
4-deuterio-1-(3,5-diethyl-2-methylphenyl)-2,3,6-trimethylisoquinolin-2-ium
CID 161447353
1-(5-tert-butyl-2-methylphenyl)-4-deuterio-2,3-dimethyl-6-pentan-3-ylisoquinolin-2-ium
CID 158913916
2-methyl-6,7-di(propan-2-yl)-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium
CID 123915658
6,7-dimethyl-2-propan-2-yl-5-(2,3,5-trimethylphenyl)-1,6-naphthyridin-6-ium
CID 161413854
4-deuterio-2,3-dimethyl-1-(2-methylphenyl)-6-propan-2-ylisoquinolin-2-ium;4-deuterio-1-(2,5-dimethylphenyl)-2,3-dimethyl-6-propan-2-ylisoquinolin-2-ium;4-deuterio-2,3-dimethyl-6-propan-2-yl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;4-deuterio-2,3,7-trimethyl-1-(3-methyl-4-pyridinyl)isoquinolin-2-ium;4-deuterio-2,3,7-trimethyl-1-(4-methyl-3-pyridinyl)isoquinolin-2-ium
CID 159700126
1-(5-cyclopentyl-2,3-dimethylphenyl)-2,3-dimethyl-6-pentan-3-ylisoquinolin-2-ium
CID 160512883
1-(5-cyclohexyl-2,3-dimethylphenyl)-4-deuterio-2,3-dimethyl-6-(2-methylpropyl)isoquinolin-2-ium
CID 160957793
1-(5-tert-butyl-2,3-dimethylphenyl)-4-deuterio-2,3-dimethyl-6-pyridin-3-ylisoquinolin-2-ium
CID 158666797
3,4-dideuterio-6-(2,2-dimethylpropyl)-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium
CID 160742303

Frequently Asked Questions

What is the IUPAC name of 4-deuterio-2,3,7-trimethyl-6-pentan-3-yl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium?
The IUPAC name of 4-deuterio-2,3,7-trimethyl-6-pentan-3-yl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium (CID 158690405) is 4-deuterio-2,3,7-trimethyl-6-pentan-3-yl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium.
What is the SMILES notation for 4-deuterio-2,3,7-trimethyl-6-pentan-3-yl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium?
The canonical SMILES for 4-deuterio-2,3,7-trimethyl-6-pentan-3-yl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium is [2H]c1c(C)[n+](C)c(-c2cc(C)cc(C)c2C)c2cc(C)c(C(CC)CC)cc12.
What is the InChIKey of 4-deuterio-2,3,7-trimethyl-6-pentan-3-yl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium?
The InChIKey is BINMEKRIAQENKM-FCFVPJCTSA-N. The full InChI is InChI=1S/C26H34N/c1-9-21(10-2)23-15-22-14-19(6)27(8)26(25(22)13-18(23)5)24-12-16(3)11-17(4)20(24)7/h11-15,21H,9-10H2,1-8H3/q+1/i14D.
What are the key properties of 4-deuterio-2,3,7-trimethyl-6-pentan-3-yl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium?
4-deuterio-2,3,7-trimethyl-6-pentan-3-yl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium has a molecular weight of 361.57 g/mol, XLogP of 6.78, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-deuterio-2,3,7-trimethyl-6-pentan-3-yl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium is sourced from PubChem (CID 158690405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).