2-[4-deuterio-6-(2,4-dimethylpentan-3-yl)-2,3-dimethylisoquinolin-2-ium-1-yl]-3-methyl-9-propan-2-ylcarbazole;4-deuterio-6-(2,4-dimethylpentan-3-yl)-2,3-dimethyl-1-(3,9,9-trimethylfluoren-2-yl)isoquinolin-2-ium;3,4-dideuterio-1-(5-deuterio-2,3-dimethylphenyl)-6-(2,4-dimethylpentan-3-yl)-2-methylisoquinolin-2-ium;3,4-dideuterio-6-(2,4-dimethylpentan-3-yl)-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium

C119H147N5+4 — CID 160703533

About 2-[4-deuterio-6-(2,4-dimethylpentan-3-yl)-2,3-dimethylisoquinolin-2-ium-1-yl]-3-methyl-9-propan-2-ylcarbazole;4-deuterio-6-(2,4-dimethylpentan-3-yl)-2,3-dimethyl-1-(3,9,9-trimethylfluoren-2-yl)isoquinolin-2-ium;3,4-dideuterio-1-(5-deuterio-2,3-dimethylphenyl)-6-(2,4-dimethylpentan-3-yl)-2-methylisoquinolin-2-ium;3,4-dideuterio-6-(2,4-dimethylpentan-3-yl)-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium

2-[4-deuterio-6-(2,4-dimethylpentan-3-yl)-2,3-dimethylisoquinolin-2-ium-1-yl]-3-methyl-9-propan-2-ylcarbazole;4-deuterio-6-(2,4-dimethylpentan-3-yl)-2,3-dimethyl-1-(3,9,9-trimethylfluoren-2-yl)isoquinolin-2-ium;3,4-dideuterio-1-(5-deuterio-2,3-dimethylphenyl)-6-(2,4-dimethylpentan-3-yl)-2-methylisoquinolin-2-ium;3,4-dideuterio-6-(2,4-dimethylpentan-3-yl)-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium (PubChem CID 160703533) has the molecular formula C119H147N5+4 and a molecular weight of 1654.56 g/mol. Its IUPAC name is 2-[4-deuterio-6-(2,4-dimethylpentan-3-yl)-2,3-dimethylisoquinolin-2-ium-1-yl]-3-methyl-9-propan-2-ylcarbazole;4-deuterio-6-(2,4-dimethylpentan-3-yl)-2,3-dimethyl-1-(3,9,9-trimethylfluoren-2-yl)isoquinolin-2-ium;3,4-dideuterio-1-(5-deuterio-2,3-dimethylphenyl)-6-(2,4-dimethylpentan-3-yl)-2-methylisoquinolin-2-ium;3,4-dideuterio-6-(2,4-dimethylpentan-3-yl)-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium.

Molecular Properties

• Compound Name: 2-[4-deuterio-6-(2,4-dimethylpentan-3-yl)-2,3-dimethylisoquinolin-2-ium-1-yl]-3-methyl-9-propan-2-ylcarbazole;4-deuterio-6-(2,4-dimethylpentan-3-yl)-2,3-dimethyl-1-(3,9,9-trimethylfluoren-2-yl)isoquinolin-2-ium;3,4-dideuterio-1-(5-deuterio-2,3-dimethylphenyl)-6-(2,4-dimethylpentan-3-yl)-2-methylisoquinolin-2-ium;3,4-dideuterio-6-(2,4-dimethylpentan-3-yl)-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium
• PubChem CID: 160703533
• Molecular Formula: C119H147N5+4
• Molecular Weight: 1654.56 g/mol
• Exact Mass: 1653.21
• IUPAC Name: 2-[4-deuterio-6-(2,4-dimethylpentan-3-yl)-2,3-dimethylisoquinolin-2-ium-1-yl]-3-methyl-9-propan-2-ylcarbazole;4-deuterio-6-(2,4-dimethylpentan-3-yl)-2,3-dimethyl-1-(3,9,9-trimethylfluoren-2-yl)isoquinolin-2-ium;3,4-dideuterio-1-(5-deuterio-2,3-dimethylphenyl)-6-(2,4-dimethylpentan-3-yl)-2-methylisoquinolin-2-ium;3,4-dideuterio-6-(2,4-dimethylpentan-3-yl)-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium
• SMILES: [2H]c1c(C)[n+](C)c(-c2cc3c(cc2C)-c2ccccc2C3(C)C)c2ccc(C(C(C)C)C(C)C)cc12.[2H]c1c(C)[n+](C)c(-c2cc3c(cc2C)c2ccccc2n3C(C)C)c2ccc(C(C(C)C)C(C)C)cc12.[2H]c1c([2H])[n+](C)c(-c2cc(C)cc(C)c2C)c2ccc(C(C(C)C)C(C)C)cc12.[2H]c1cc(C)c(C)c(-c2c3ccc(C(C(C)C)C(C)C)cc3c([2H])c([2H])[n+]2C)c1
• InChI: InChI=1S/C34H41N2.C34H40N.C26H34N.C25H32N/c1-20(2)33(21(3)4)25-14-15-27-26(18-25)17-24(8)35(9)34(27)29-19-32-30(16-23(29)7)28-12-10-11-13-31(28)36(32)22(5)6;1-20(2)32(21(3)4)24-14-15-26-25(18-24)17-23(6)35(9)33(26)28-19-31-29(16-22(28)5)27-12-10-11-13-30(27)34(31,7)8;1-16(2)25(17(3)4)22-9-10-23-21(15-22)11-12-27(8)26(23)24-14-18(5)13-19(6)20(24)7;1-16(2)24(17(3)4)21-11-12-23-20(15-21)13-14-26(7)25(23)22-10-8-9-18(5)19(22)6/h10-22,33H,1-9H3;10-21,32H,1-9H3;9-17,25H,1-8H3;8-17,24H,1-7H3/q4*+1/i2*17D;11D,12D;8D,13D,14D
• InChIKey: GAJODEXQMVRCIE-ZWJPKHMPSA-N
• XLogP: 30.68
• TPSA: 20.45 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 17
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1654.56
LogP ≤ 5	30.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-deuterio-6-(2,4-dimethylpentan-3-yl)-2,3-dimethylisoquinolin-2-ium-1-yl]-3-methyl-9-propan-2-ylcarbazole;4-deuterio-6-(2,4-dimethylpentan-3-yl)-2,3-dimethyl-1-(3,9,9-trimethylfluoren-2-yl)isoquinolin-2-ium;3,4-dideuterio-1-(5-deuterio-2,3-dimethylphenyl)-6-(2,4-dimethylpentan-3-yl)-2-methylisoquinolin-2-ium;3,4-dideuterio-6-(2,4-dimethylpentan-3-yl)-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium?

The IUPAC name of 2-[4-deuterio-6-(2,4-dimethylpentan-3-yl)-2,3-dimethylisoquinolin-2-ium-1-yl]-3-methyl-9-propan-2-ylcarbazole;4-deuterio-6-(2,4-dimethylpentan-3-yl)-2,3-dimethyl-1-(3,9,9-trimethylfluoren-2-yl)isoquinolin-2-ium;3,4-dideuterio-1-(5-deuterio-2,3-dimethylphenyl)-6-(2,4-dimethylpentan-3-yl)-2-methylisoquinolin-2-ium;3,4-dideuterio-6-(2,4-dimethylpentan-3-yl)-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium (CID 160703533) is 2-[4-deuterio-6-(2,4-dimethylpentan-3-yl)-2,3-dimethylisoquinolin-2-ium-1-yl]-3-methyl-9-propan-2-ylcarbazole;4-deuterio-6-(2,4-dimethylpentan-3-yl)-2,3-dimethyl-1-(3,9,9-trimethylfluoren-2-yl)isoquinolin-2-ium;3,4-dideuterio-1-(5-deuterio-2,3-dimethylphenyl)-6-(2,4-dimethylpentan-3-yl)-2-methylisoquinolin-2-ium;3,4-dideuterio-6-(2,4-dimethylpentan-3-yl)-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium.

What is the SMILES notation for 2-[4-deuterio-6-(2,4-dimethylpentan-3-yl)-2,3-dimethylisoquinolin-2-ium-1-yl]-3-methyl-9-propan-2-ylcarbazole;4-deuterio-6-(2,4-dimethylpentan-3-yl)-2,3-dimethyl-1-(3,9,9-trimethylfluoren-2-yl)isoquinolin-2-ium;3,4-dideuterio-1-(5-deuterio-2,3-dimethylphenyl)-6-(2,4-dimethylpentan-3-yl)-2-methylisoquinolin-2-ium;3,4-dideuterio-6-(2,4-dimethylpentan-3-yl)-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium?

The canonical SMILES for 2-[4-deuterio-6-(2,4-dimethylpentan-3-yl)-2,3-dimethylisoquinolin-2-ium-1-yl]-3-methyl-9-propan-2-ylcarbazole;4-deuterio-6-(2,4-dimethylpentan-3-yl)-2,3-dimethyl-1-(3,9,9-trimethylfluoren-2-yl)isoquinolin-2-ium;3,4-dideuterio-1-(5-deuterio-2,3-dimethylphenyl)-6-(2,4-dimethylpentan-3-yl)-2-methylisoquinolin-2-ium;3,4-dideuterio-6-(2,4-dimethylpentan-3-yl)-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium is [2H]c1c(C)[n+](C)c(-c2cc3c(cc2C)-c2ccccc2C3(C)C)c2ccc(C(C(C)C)C(C)C)cc12.[2H]c1c(C)[n+](C)c(-c2cc3c(cc2C)c2ccccc2n3C(C)C)c2ccc(C(C(C)C)C(C)C)cc12.[2H]c1c([2H])[n+](C)c(-c2cc(C)cc(C)c2C)c2ccc(C(C(C)C)C(C)C)cc12.[2H]c1cc(C)c(C)c(-c2c3ccc(C(C(C)C)C(C)C)cc3c([2H])c([2H])[n+]2C)c1.

What is the InChIKey of 2-[4-deuterio-6-(2,4-dimethylpentan-3-yl)-2,3-dimethylisoquinolin-2-ium-1-yl]-3-methyl-9-propan-2-ylcarbazole;4-deuterio-6-(2,4-dimethylpentan-3-yl)-2,3-dimethyl-1-(3,9,9-trimethylfluoren-2-yl)isoquinolin-2-ium;3,4-dideuterio-1-(5-deuterio-2,3-dimethylphenyl)-6-(2,4-dimethylpentan-3-yl)-2-methylisoquinolin-2-ium;3,4-dideuterio-6-(2,4-dimethylpentan-3-yl)-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium?

The InChIKey is GAJODEXQMVRCIE-ZWJPKHMPSA-N. The full InChI is InChI=1S/C34H41N2.C34H40N.C26H34N.C25H32N/c1-20(2)33(21(3)4)25-14-15-27-26(18-25)17-24(8)35(9)34(27)29-19-32-30(16-23(29)7)28-12-10-11-13-31(28)36(32)22(5)6;1-20(2)32(21(3)4)24-14-15-26-25(18-24)17-23(6)35(9)33(26)28-19-31-29(16-22(28)5)27-12-10-11-13-30(27)34(31,7)8;1-16(2)25(17(3)4)22-9-10-23-21(15-22)11-12-27(8)26(23)24-14-18(5)13-19(6)20(24)7;1-16(2)24(17(3)4)21-11-12-23-20(15-21)13-14-26(7)25(23)22-10-8-9-18(5)19(22)6/h10-22,33H,1-9H3;10-21,32H,1-9H3;9-17,25H,1-8H3;8-17,24H,1-7H3/q4*+1/i2*17D;11D,12D;8D,13D,14D.

What are the key properties of 2-[4-deuterio-6-(2,4-dimethylpentan-3-yl)-2,3-dimethylisoquinolin-2-ium-1-yl]-3-methyl-9-propan-2-ylcarbazole;4-deuterio-6-(2,4-dimethylpentan-3-yl)-2,3-dimethyl-1-(3,9,9-trimethylfluoren-2-yl)isoquinolin-2-ium;3,4-dideuterio-1-(5-deuterio-2,3-dimethylphenyl)-6-(2,4-dimethylpentan-3-yl)-2-methylisoquinolin-2-ium;3,4-dideuterio-6-(2,4-dimethylpentan-3-yl)-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium?

2-[4-deuterio-6-(2,4-dimethylpentan-3-yl)-2,3-dimethylisoquinolin-2-ium-1-yl]-3-methyl-9-propan-2-ylcarbazole;4-deuterio-6-(2,4-dimethylpentan-3-yl)-2,3-dimethyl-1-(3,9,9-trimethylfluoren-2-yl)isoquinolin-2-ium;3,4-dideuterio-1-(5-deuterio-2,3-dimethylphenyl)-6-(2,4-dimethylpentan-3-yl)-2-methylisoquinolin-2-ium;3,4-dideuterio-6-(2,4-dimethylpentan-3-yl)-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium has a molecular weight of 1654.56 g/mol, XLogP of 30.68, 17 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-deuterio-6-(2,4-dimethylpentan-3-yl)-2,3-dimethylisoquinolin-2-ium-1-yl]-3-methyl-9-propan-2-ylcarbazole;4-deuterio-6-(2,4-dimethylpentan-3-yl)-2,3-dimethyl-1-(3,9,9-trimethylfluoren-2-yl)isoquinolin-2-ium;3,4-dideuterio-1-(5-deuterio-2,3-dimethylphenyl)-6-(2,4-dimethylpentan-3-yl)-2-methylisoquinolin-2-ium;3,4-dideuterio-6-(2,4-dimethylpentan-3-yl)-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium is sourced from PubChem (CID 160703533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).