4-deuterio-2,3,7-trimethyl-1-(3-methyl-4-pyridinyl)isoquinolin-2-ium

C18H19N2+ — CID 159700127

IUPAC4-deuterio-2,3,7-trimethyl-1-(3-methyl-4-pyridinyl)isoquinolin-2-ium
SMILES[2H]c1c(C)[n+](C)c(-c2ccncc2C)c2cc(C)ccc12
InChIInChI=1S/C18H19N2/c1-12-5-6-15-10-14(3)20(4)18(17(15)9-12)16-7-8-19-11-13(16)2/h5-11H,1-4H3/q+1/i10D
InChIKeyHCULQBYZWPNRGM-MMIHMFRQSA-N
MW264.37 g/mol
LogP3.65
Rot. Bonds1

About 4-deuterio-2,3,7-trimethyl-1-(3-methyl-4-pyridinyl)isoquinolin-2-ium

4-deuterio-2,3,7-trimethyl-1-(3-methyl-4-pyridinyl)isoquinolin-2-ium (PubChem CID 159700127) has the molecular formula C18H19N2+ and a molecular weight of 264.37 g/mol. Its IUPAC name is 4-deuterio-2,3,7-trimethyl-1-(3-methyl-4-pyridinyl)isoquinolin-2-ium.

Molecular Properties

Compound Name4-deuterio-2,3,7-trimethyl-1-(3-methyl-4-pyridinyl)isoquinolin-2-ium
PubChem CID159700127
Molecular FormulaC18H19N2+
Molecular Weight264.37 g/mol
Exact Mass264.16
IUPAC Name4-deuterio-2,3,7-trimethyl-1-(3-methyl-4-pyridinyl)isoquinolin-2-ium
SMILES[2H]c1c(C)[n+](C)c(-c2ccncc2C)c2cc(C)ccc12
InChIInChI=1S/C18H19N2/c1-12-5-6-15-10-14(3)20(4)18(17(15)9-12)16-7-8-19-11-13(16)2/h5-11H,1-4H3/q+1/i10D
InChIKeyHCULQBYZWPNRGM-MMIHMFRQSA-N
XLogP3.65
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-deuterio-2,3,7-trimethyl-1-(3-methyl-4-pyridinyl)isoquinolin-2-ium with MolForge

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Related Compounds

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-(4-fluoro-2,3,5-trimethylphenyl)-2,3,7-trimethylisoquinolin-2-ium
CID 159832674
[4-deuterio-1-(2,5-dimethylphenyl)-2,3-dimethylisoquinolin-2-ium-6-yl]-dimethyl-phenylsilane
CID 158444881
4-deuterio-6-fluoro-2,3-dimethyl-1-(2-methylphenyl)isoquinolin-2-ium
CID 159041966
1-(5-tert-butyl-2-methylphenyl)-2,3,7-trimethylisoquinolin-2-ium
CID 159986315
4,6-dimethylisoquinoline;ethane
CID 145415846
1-(5-ethyl-2-methylphenyl)-2,3,7-trimethylisoquinolin-2-ium
CID 157467643
1-(5-cyclohexyl-2-methylphenyl)-4-deuterio-2,3,6-trimethylisoquinolin-2-ium
CID 159478034
5-(2,5-dimethylphenyl)-6-methyl-4,12-diaza-6-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
CID 160999273
4-deuterio-8-fluoro-2,3-dimethyl-1-(2,3,5-trimethylphenyl)benzo[h]isoquinolin-2-ium
CID 158016116
ethane;6-methylisoquinoline
CID 145106291
1-methyl-2-(3-methyl-4-pyridinyl)pyrazin-1-ium
CID 155790399

Frequently Asked Questions

What is the IUPAC name of 4-deuterio-2,3,7-trimethyl-1-(3-methyl-4-pyridinyl)isoquinolin-2-ium?
The IUPAC name of 4-deuterio-2,3,7-trimethyl-1-(3-methyl-4-pyridinyl)isoquinolin-2-ium (CID 159700127) is 4-deuterio-2,3,7-trimethyl-1-(3-methyl-4-pyridinyl)isoquinolin-2-ium.
What is the SMILES notation for 4-deuterio-2,3,7-trimethyl-1-(3-methyl-4-pyridinyl)isoquinolin-2-ium?
The canonical SMILES for 4-deuterio-2,3,7-trimethyl-1-(3-methyl-4-pyridinyl)isoquinolin-2-ium is [2H]c1c(C)[n+](C)c(-c2ccncc2C)c2cc(C)ccc12.
What is the InChIKey of 4-deuterio-2,3,7-trimethyl-1-(3-methyl-4-pyridinyl)isoquinolin-2-ium?
The InChIKey is HCULQBYZWPNRGM-MMIHMFRQSA-N. The full InChI is InChI=1S/C18H19N2/c1-12-5-6-15-10-14(3)20(4)18(17(15)9-12)16-7-8-19-11-13(16)2/h5-11H,1-4H3/q+1/i10D.
What are the key properties of 4-deuterio-2,3,7-trimethyl-1-(3-methyl-4-pyridinyl)isoquinolin-2-ium?
4-deuterio-2,3,7-trimethyl-1-(3-methyl-4-pyridinyl)isoquinolin-2-ium has a molecular weight of 264.37 g/mol, XLogP of 3.65, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-deuterio-2,3,7-trimethyl-1-(3-methyl-4-pyridinyl)isoquinolin-2-ium is sourced from PubChem (CID 159700127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).