6-(2,4-dimethylpentan-3-yl)-2,3-dimethyl-1-(4-methyl-3-pyridinyl)isoquinolin-2-ium

C24H31N2+ — CID 159165051

IUPAC6-(2,4-dimethylpentan-3-yl)-2,3-dimethyl-1-(4-methyl-3-pyridinyl)isoquinolin-2-ium
SMILESCc1ccncc1-c1c2ccc(C(C(C)C)C(C)C)cc2cc(C)[n+]1C
InChIInChI=1S/C24H31N2/c1-15(2)23(16(3)4)19-8-9-21-20(13-19)12-18(6)26(7)24(21)22-14-25-11-10-17(22)5/h8-16,23H,1-7H3/q+1
InChIKeyVBKMUYUDAPVNPP-UHFFFAOYSA-N
MW347.53 g/mol
LogP5.74
Rot. Bonds4

About 6-(2,4-dimethylpentan-3-yl)-2,3-dimethyl-1-(4-methyl-3-pyridinyl)isoquinolin-2-ium

6-(2,4-dimethylpentan-3-yl)-2,3-dimethyl-1-(4-methyl-3-pyridinyl)isoquinolin-2-ium (PubChem CID 159165051) has the molecular formula C24H31N2+ and a molecular weight of 347.53 g/mol. Its IUPAC name is 6-(2,4-dimethylpentan-3-yl)-2,3-dimethyl-1-(4-methyl-3-pyridinyl)isoquinolin-2-ium.

Molecular Properties

Compound Name6-(2,4-dimethylpentan-3-yl)-2,3-dimethyl-1-(4-methyl-3-pyridinyl)isoquinolin-2-ium
PubChem CID159165051
Molecular FormulaC24H31N2+
Molecular Weight347.53 g/mol
Exact Mass347.25
IUPAC Name6-(2,4-dimethylpentan-3-yl)-2,3-dimethyl-1-(4-methyl-3-pyridinyl)isoquinolin-2-ium
SMILESCc1ccncc1-c1c2ccc(C(C(C)C)C(C)C)cc2cc(C)[n+]1C
InChIInChI=1S/C24H31N2/c1-15(2)23(16(3)4)19-8-9-21-20(13-19)12-18(6)26(7)24(21)22-14-25-11-10-17(22)5/h8-16,23H,1-7H3/q+1
InChIKeyVBKMUYUDAPVNPP-UHFFFAOYSA-N
XLogP5.74
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.53
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 6-(2,4-dimethylpentan-3-yl)-2,3-dimethyl-1-(4-methyl-3-pyridinyl)isoquinolin-2-ium with MolForge

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Launch Full Analysis

Related Compounds

4-deuterio-6-(2,4-dimethylpentan-3-yl)-1-(5-ethyl-2-methylphenyl)-2,3-dimethylisoquinolin-2-ium
CID 158724097
6-(2,4-dimethylpentan-3-yl)-2-methyl-1-(2-methylphenyl)isoquinolin-2-ium
CID 155638866
6-tert-butyl-2-methyl-1-(4-methyl-3-pyridinyl)isoquinolin-2-ium
CID 155639106
2,3-dimethyl-1-(2-methyl-5-propan-2-ylphenyl)-6-(2-methylpropyl)isoquinolin-2-ium
CID 160920902
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
6-butan-2-yl-2,3-dimethyl-1-(3-methylnaphthalen-2-yl)isoquinolin-2-ium
CID 157401482
6-butan-2-yl-1-(5-cyclopentyl-2-methylphenyl)-2,3-dimethylisoquinolin-2-ium
CID 159653282
1-(4-fluoro-2-methyl-5-phenylphenyl)-2,3-dimethyl-6-propan-2-ylisoquinolin-2-ium
CID 157412096
1-methyl-2-(4-methyl-3-pyridinyl)-5-propan-2-ylpyridin-1-ium
CID 123227132
6-(2,4-dimethylpentan-3-yl)-1-(4-fluoro-2-methyl-5-phenylphenyl)-2-methylisoquinolin-2-ium
CID 155639228
1-(5-cyclopentyl-2,3-dimethylphenyl)-2,3-dimethyl-6-pentan-3-ylisoquinolin-2-ium
CID 160512883
4-deuterio-2,3,7-trimethyl-1-(3-methyl-4-pyridinyl)isoquinolin-2-ium
CID 159700127

Frequently Asked Questions

What is the IUPAC name of 6-(2,4-dimethylpentan-3-yl)-2,3-dimethyl-1-(4-methyl-3-pyridinyl)isoquinolin-2-ium?
The IUPAC name of 6-(2,4-dimethylpentan-3-yl)-2,3-dimethyl-1-(4-methyl-3-pyridinyl)isoquinolin-2-ium (CID 159165051) is 6-(2,4-dimethylpentan-3-yl)-2,3-dimethyl-1-(4-methyl-3-pyridinyl)isoquinolin-2-ium.
What is the SMILES notation for 6-(2,4-dimethylpentan-3-yl)-2,3-dimethyl-1-(4-methyl-3-pyridinyl)isoquinolin-2-ium?
The canonical SMILES for 6-(2,4-dimethylpentan-3-yl)-2,3-dimethyl-1-(4-methyl-3-pyridinyl)isoquinolin-2-ium is Cc1ccncc1-c1c2ccc(C(C(C)C)C(C)C)cc2cc(C)[n+]1C.
What is the InChIKey of 6-(2,4-dimethylpentan-3-yl)-2,3-dimethyl-1-(4-methyl-3-pyridinyl)isoquinolin-2-ium?
The InChIKey is VBKMUYUDAPVNPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N2/c1-15(2)23(16(3)4)19-8-9-21-20(13-19)12-18(6)26(7)24(21)22-14-25-11-10-17(22)5/h8-16,23H,1-7H3/q+1.
What are the key properties of 6-(2,4-dimethylpentan-3-yl)-2,3-dimethyl-1-(4-methyl-3-pyridinyl)isoquinolin-2-ium?
6-(2,4-dimethylpentan-3-yl)-2,3-dimethyl-1-(4-methyl-3-pyridinyl)isoquinolin-2-ium has a molecular weight of 347.53 g/mol, XLogP of 5.74, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-dimethylpentan-3-yl)-2,3-dimethyl-1-(4-methyl-3-pyridinyl)isoquinolin-2-ium is sourced from PubChem (CID 159165051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).