2,3-dimethyl-1-(5-methyl-1-benzofuran-6-yl)-6-pentan-3-ylisoquinolin-2-ium

C25H28NO+ — CID 157364996

IUPAC2,3-dimethyl-1-(5-methyl-1-benzofuran-6-yl)-6-pentan-3-ylisoquinolin-2-ium
SMILESCCC(CC)c1ccc2c(-c3cc4occc4cc3C)[n+](C)c(C)cc2c1
InChIInChI=1S/C25H28NO/c1-6-18(7-2)19-8-9-22-21(14-19)13-17(4)26(5)25(22)23-15-24-20(10-11-27-24)12-16(23)3/h8-15,18H,6-7H2,1-5H3/q+1
InChIKeyINODODKOVVRXSQ-UHFFFAOYSA-N
MW358.51 g/mol
LogP6.60
Rot. Bonds4

About 2,3-dimethyl-1-(5-methyl-1-benzofuran-6-yl)-6-pentan-3-ylisoquinolin-2-ium

2,3-dimethyl-1-(5-methyl-1-benzofuran-6-yl)-6-pentan-3-ylisoquinolin-2-ium (PubChem CID 157364996) has the molecular formula C25H28NO+ and a molecular weight of 358.51 g/mol. Its IUPAC name is 2,3-dimethyl-1-(5-methyl-1-benzofuran-6-yl)-6-pentan-3-ylisoquinolin-2-ium.

Molecular Properties

Compound Name2,3-dimethyl-1-(5-methyl-1-benzofuran-6-yl)-6-pentan-3-ylisoquinolin-2-ium
PubChem CID157364996
Molecular FormulaC25H28NO+
Molecular Weight358.51 g/mol
Exact Mass358.22
IUPAC Name2,3-dimethyl-1-(5-methyl-1-benzofuran-6-yl)-6-pentan-3-ylisoquinolin-2-ium
SMILESCCC(CC)c1ccc2c(-c3cc4occc4cc3C)[n+](C)c(C)cc2c1
InChIInChI=1S/C25H28NO/c1-6-18(7-2)19-8-9-22-21(14-19)13-17(4)26(5)25(22)23-15-24-20(10-11-27-24)12-16(23)3/h8-15,18H,6-7H2,1-5H3/q+1
InChIKeyINODODKOVVRXSQ-UHFFFAOYSA-N
XLogP6.60
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.51
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2,3-dimethyl-1-(5-methyl-1-benzofuran-6-yl)-6-pentan-3-ylisoquinolin-2-ium with MolForge

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Related Compounds

6-butan-2-yl-2,3-dimethyl-1-(3-methylnaphthalen-2-yl)isoquinolin-2-ium
CID 157401482
1-(5-cyclopentyl-2,3-dimethylphenyl)-2,3-dimethyl-6-pentan-3-ylisoquinolin-2-ium
CID 160512883
1-(5-tert-butyl-2-methylphenyl)-4-deuterio-2,3-dimethyl-6-pentan-3-ylisoquinolin-2-ium
CID 158913916
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
2,3-dimethyl-1-(2-methyl-5-propan-2-ylphenyl)-6-(2-methylpropyl)isoquinolin-2-ium
CID 160920902
6-(2,4-dimethylpentan-3-yl)-2,3-dimethyl-1-(4-methyl-3-pyridinyl)isoquinolin-2-ium
CID 159165051
6-tert-butyl-5-methyl-1-benzofuran
CID 155403484
6-butan-2-yl-4-deuterio-1-(4-fluoro-2-methyl-5-phenylphenyl)-2,3-dimethylisoquinolin-2-ium
CID 160846919
4-deuterio-6-(2,4-dimethylpentan-3-yl)-1-(5-ethyl-2-methylphenyl)-2,3-dimethylisoquinolin-2-ium
CID 158724097
2-methyl-6-pentan-3-yl-1-benzofuran
CID 142928007
5-ethyl-6-methyl-1-benzofuran
CID 143804380

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-1-(5-methyl-1-benzofuran-6-yl)-6-pentan-3-ylisoquinolin-2-ium?
The IUPAC name of 2,3-dimethyl-1-(5-methyl-1-benzofuran-6-yl)-6-pentan-3-ylisoquinolin-2-ium (CID 157364996) is 2,3-dimethyl-1-(5-methyl-1-benzofuran-6-yl)-6-pentan-3-ylisoquinolin-2-ium.
What is the SMILES notation for 2,3-dimethyl-1-(5-methyl-1-benzofuran-6-yl)-6-pentan-3-ylisoquinolin-2-ium?
The canonical SMILES for 2,3-dimethyl-1-(5-methyl-1-benzofuran-6-yl)-6-pentan-3-ylisoquinolin-2-ium is CCC(CC)c1ccc2c(-c3cc4occc4cc3C)[n+](C)c(C)cc2c1.
What is the InChIKey of 2,3-dimethyl-1-(5-methyl-1-benzofuran-6-yl)-6-pentan-3-ylisoquinolin-2-ium?
The InChIKey is INODODKOVVRXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28NO/c1-6-18(7-2)19-8-9-22-21(14-19)13-17(4)26(5)25(22)23-15-24-20(10-11-27-24)12-16(23)3/h8-15,18H,6-7H2,1-5H3/q+1.
What are the key properties of 2,3-dimethyl-1-(5-methyl-1-benzofuran-6-yl)-6-pentan-3-ylisoquinolin-2-ium?
2,3-dimethyl-1-(5-methyl-1-benzofuran-6-yl)-6-pentan-3-ylisoquinolin-2-ium has a molecular weight of 358.51 g/mol, XLogP of 6.60, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-1-(5-methyl-1-benzofuran-6-yl)-6-pentan-3-ylisoquinolin-2-ium is sourced from PubChem (CID 157364996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).