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

C102H116N7+5 — CID 159700126

About 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

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 (PubChem CID 159700126) has the molecular formula C102H116N7+5 and a molecular weight of 1445.13 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 159700126
• Molecular Formula: C102H116N7+5
• Molecular Weight: 1445.13 g/mol
• Exact Mass: 1443.96
• IUPAC Name: 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
• SMILES: [2H]c1c(C)[n+](C)c(-c2cc(C)cc(C)c2C)c2ccc(C(C)C)cc12.[2H]c1c(C)[n+](C)c(-c2cc(C)ccc2C)c2ccc(C(C)C)cc12.[2H]c1c(C)[n+](C)c(-c2ccccc2C)c2ccc(C(C)C)cc12.[2H]c1c(C)[n+](C)c(-c2ccncc2C)c2cc(C)ccc12.[2H]c1c(C)[n+](C)c(-c2cnccc2C)c2cc(C)ccc12
• InChI: InChI=1S/C23H28N.C22H26N.C21H24N.2C18H19N2/c1-14(2)19-8-9-21-20(13-19)12-17(5)24(7)23(21)22-11-15(3)10-16(4)18(22)6;1-14(2)18-9-10-20-19(13-18)12-17(5)23(6)22(20)21-11-15(3)7-8-16(21)4;1-14(2)17-10-11-20-18(13-17)12-16(4)22(5)21(20)19-9-7-6-8-15(19)3;1-12-5-6-15-10-14(3)20(4)18(17(15)9-12)16-7-8-19-11-13(16)2;1-12-5-6-15-10-14(3)20(4)18(16(15)9-12)17-11-19-8-7-13(17)2/h8-14H,1-7H3;7-14H,1-6H3;6-14H,1-5H3;2*5-11H,1-4H3/q5*+1/i3*12D;2*10D
• InChIKey: XXVXBAUOSCZJOI-YWUMILLKSA-N
• XLogP: 23.44
• TPSA: 45.18 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1445.13
LogP ≤ 5	23.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is [2H]c1c(C)[n+](C)c(-c2cc(C)cc(C)c2C)c2ccc(C(C)C)cc12.[2H]c1c(C)[n+](C)c(-c2cc(C)ccc2C)c2ccc(C(C)C)cc12.[2H]c1c(C)[n+](C)c(-c2ccccc2C)c2ccc(C(C)C)cc12.[2H]c1c(C)[n+](C)c(-c2ccncc2C)c2cc(C)ccc12.[2H]c1c(C)[n+](C)c(-c2cnccc2C)c2cc(C)ccc12.

What is the InChIKey of 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?

The InChIKey is XXVXBAUOSCZJOI-YWUMILLKSA-N. The full InChI is InChI=1S/C23H28N.C22H26N.C21H24N.2C18H19N2/c1-14(2)19-8-9-21-20(13-19)12-17(5)24(7)23(21)22-11-15(3)10-16(4)18(22)6;1-14(2)18-9-10-20-19(13-18)12-17(5)23(6)22(20)21-11-15(3)7-8-16(21)4;1-14(2)17-10-11-20-18(13-17)12-16(4)22(5)21(20)19-9-7-6-8-15(19)3;1-12-5-6-15-10-14(3)20(4)18(17(15)9-12)16-7-8-19-11-13(16)2;1-12-5-6-15-10-14(3)20(4)18(16(15)9-12)17-11-19-8-7-13(17)2/h8-14H,1-7H3;7-14H,1-6H3;6-14H,1-5H3;2*5-11H,1-4H3/q5*+1/i3*12D;2*10D.

What are the key properties of 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?

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 has a molecular weight of 1445.13 g/mol, XLogP of 23.44, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 159700126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).