1-(5-tert-butyl-2,3-dimethylphenyl)-6-isocyano-2,3-dimethylisoquinolin-2-ium;1-(5-cyclopentyl-2,3-dimethylphenyl)-6-isocyano-2,3-dimethylisoquinolin-2-ium;1-(5-cyclopentyl-2-methylphenyl)-6-isocyano-2,3-dimethylisoquinolin-2-ium;3-deuterio-1-(3,5-ditert-butyl-2-methylphenyl)-6-isocyano-2-methylisoquinolin-2-ium;methane

C100H114N8+4 — CID 161462097

About 1-(5-tert-butyl-2,3-dimethylphenyl)-6-isocyano-2,3-dimethylisoquinolin-2-ium;1-(5-cyclopentyl-2,3-dimethylphenyl)-6-isocyano-2,3-dimethylisoquinolin-2-ium;1-(5-cyclopentyl-2-methylphenyl)-6-isocyano-2,3-dimethylisoquinolin-2-ium;3-deuterio-1-(3,5-ditert-butyl-2-methylphenyl)-6-isocyano-2-methylisoquinolin-2-ium;methane

1-(5-tert-butyl-2,3-dimethylphenyl)-6-isocyano-2,3-dimethylisoquinolin-2-ium;1-(5-cyclopentyl-2,3-dimethylphenyl)-6-isocyano-2,3-dimethylisoquinolin-2-ium;1-(5-cyclopentyl-2-methylphenyl)-6-isocyano-2,3-dimethylisoquinolin-2-ium;3-deuterio-1-(3,5-ditert-butyl-2-methylphenyl)-6-isocyano-2-methylisoquinolin-2-ium;methane (PubChem CID 161462097) has the molecular formula C100H114N8+4 and a molecular weight of 1429.07 g/mol. Its IUPAC name is 1-(5-tert-butyl-2,3-dimethylphenyl)-6-isocyano-2,3-dimethylisoquinolin-2-ium;1-(5-cyclopentyl-2,3-dimethylphenyl)-6-isocyano-2,3-dimethylisoquinolin-2-ium;1-(5-cyclopentyl-2-methylphenyl)-6-isocyano-2,3-dimethylisoquinolin-2-ium;3-deuterio-1-(3,5-ditert-butyl-2-methylphenyl)-6-isocyano-2-methylisoquinolin-2-ium;methane.

Molecular Properties

• Compound Name: 1-(5-tert-butyl-2,3-dimethylphenyl)-6-isocyano-2,3-dimethylisoquinolin-2-ium;1-(5-cyclopentyl-2,3-dimethylphenyl)-6-isocyano-2,3-dimethylisoquinolin-2-ium;1-(5-cyclopentyl-2-methylphenyl)-6-isocyano-2,3-dimethylisoquinolin-2-ium;3-deuterio-1-(3,5-ditert-butyl-2-methylphenyl)-6-isocyano-2-methylisoquinolin-2-ium;methane
• PubChem CID: 161462097
• Molecular Formula: C100H114N8+4
• Molecular Weight: 1429.07 g/mol
• Exact Mass: 1427.92
• IUPAC Name: 1-(5-tert-butyl-2,3-dimethylphenyl)-6-isocyano-2,3-dimethylisoquinolin-2-ium;1-(5-cyclopentyl-2,3-dimethylphenyl)-6-isocyano-2,3-dimethylisoquinolin-2-ium;1-(5-cyclopentyl-2-methylphenyl)-6-isocyano-2,3-dimethylisoquinolin-2-ium;3-deuterio-1-(3,5-ditert-butyl-2-methylphenyl)-6-isocyano-2-methylisoquinolin-2-ium;methane
• SMILES: C.[2H]c1cc2cc([N+]#[C-])ccc2c(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2C)[n+]1C.[C-]#[N+]c1ccc2c(-c3cc(C(C)(C)C)cc(C)c3C)[n+](C)c(C)cc2c1.[C-]#[N+]c1ccc2c(-c3cc(C4CCCC4)cc(C)c3C)[n+](C)c(C)cc2c1.[C-]#[N+]c1ccc2c(-c3cc(C4CCCC4)ccc3C)[n+](C)c(C)cc2c1
• InChI: InChI=1S/C26H31N2.C25H27N2.C24H25N2.C24H27N2.CH4/c1-17-22(15-19(25(2,3)4)16-23(17)26(5,6)7)24-21-11-10-20(27-8)14-18(21)12-13-28(24)9;1-16-12-20(19-8-6-7-9-19)15-24(18(16)3)25-23-11-10-22(26-4)14-21(23)13-17(2)27(25)5;1-16-9-10-19(18-7-5-6-8-18)15-23(16)24-22-12-11-21(25-3)14-20(22)13-17(2)26(24)4;1-15-11-19(24(4,5)6)14-22(17(15)3)23-21-10-9-20(25-7)13-18(21)12-16(2)26(23)8;/h10-16H,1-7,9H3;10-15,19H,6-9H2,1-3,5H3;9-15,18H,5-8H2,1-2,4H3;9-14H,1-6,8H3;1H4/q4*+1;/i13D
• InChIKey: YYGXAAQEDIDWCW-KPAIQDQMSA-N
• XLogP: 26.15
• TPSA: 32.96 Ų
• Rotatable Bonds: 6
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1429.07
LogP ≤ 5	26.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-2,3-dimethylphenyl)-6-isocyano-2,3-dimethylisoquinolin-2-ium;1-(5-cyclopentyl-2,3-dimethylphenyl)-6-isocyano-2,3-dimethylisoquinolin-2-ium;1-(5-cyclopentyl-2-methylphenyl)-6-isocyano-2,3-dimethylisoquinolin-2-ium;3-deuterio-1-(3,5-ditert-butyl-2-methylphenyl)-6-isocyano-2-methylisoquinolin-2-ium;methane?

The IUPAC name of 1-(5-tert-butyl-2,3-dimethylphenyl)-6-isocyano-2,3-dimethylisoquinolin-2-ium;1-(5-cyclopentyl-2,3-dimethylphenyl)-6-isocyano-2,3-dimethylisoquinolin-2-ium;1-(5-cyclopentyl-2-methylphenyl)-6-isocyano-2,3-dimethylisoquinolin-2-ium;3-deuterio-1-(3,5-ditert-butyl-2-methylphenyl)-6-isocyano-2-methylisoquinolin-2-ium;methane (CID 161462097) is 1-(5-tert-butyl-2,3-dimethylphenyl)-6-isocyano-2,3-dimethylisoquinolin-2-ium;1-(5-cyclopentyl-2,3-dimethylphenyl)-6-isocyano-2,3-dimethylisoquinolin-2-ium;1-(5-cyclopentyl-2-methylphenyl)-6-isocyano-2,3-dimethylisoquinolin-2-ium;3-deuterio-1-(3,5-ditert-butyl-2-methylphenyl)-6-isocyano-2-methylisoquinolin-2-ium;methane.

What is the SMILES notation for 1-(5-tert-butyl-2,3-dimethylphenyl)-6-isocyano-2,3-dimethylisoquinolin-2-ium;1-(5-cyclopentyl-2,3-dimethylphenyl)-6-isocyano-2,3-dimethylisoquinolin-2-ium;1-(5-cyclopentyl-2-methylphenyl)-6-isocyano-2,3-dimethylisoquinolin-2-ium;3-deuterio-1-(3,5-ditert-butyl-2-methylphenyl)-6-isocyano-2-methylisoquinolin-2-ium;methane?

The canonical SMILES for 1-(5-tert-butyl-2,3-dimethylphenyl)-6-isocyano-2,3-dimethylisoquinolin-2-ium;1-(5-cyclopentyl-2,3-dimethylphenyl)-6-isocyano-2,3-dimethylisoquinolin-2-ium;1-(5-cyclopentyl-2-methylphenyl)-6-isocyano-2,3-dimethylisoquinolin-2-ium;3-deuterio-1-(3,5-ditert-butyl-2-methylphenyl)-6-isocyano-2-methylisoquinolin-2-ium;methane is C.[2H]c1cc2cc([N+]#[C-])ccc2c(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2C)[n+]1C.[C-]#[N+]c1ccc2c(-c3cc(C(C)(C)C)cc(C)c3C)[n+](C)c(C)cc2c1.[C-]#[N+]c1ccc2c(-c3cc(C4CCCC4)cc(C)c3C)[n+](C)c(C)cc2c1.[C-]#[N+]c1ccc2c(-c3cc(C4CCCC4)ccc3C)[n+](C)c(C)cc2c1.

What is the InChIKey of 1-(5-tert-butyl-2,3-dimethylphenyl)-6-isocyano-2,3-dimethylisoquinolin-2-ium;1-(5-cyclopentyl-2,3-dimethylphenyl)-6-isocyano-2,3-dimethylisoquinolin-2-ium;1-(5-cyclopentyl-2-methylphenyl)-6-isocyano-2,3-dimethylisoquinolin-2-ium;3-deuterio-1-(3,5-ditert-butyl-2-methylphenyl)-6-isocyano-2-methylisoquinolin-2-ium;methane?

The InChIKey is YYGXAAQEDIDWCW-KPAIQDQMSA-N. The full InChI is InChI=1S/C26H31N2.C25H27N2.C24H25N2.C24H27N2.CH4/c1-17-22(15-19(25(2,3)4)16-23(17)26(5,6)7)24-21-11-10-20(27-8)14-18(21)12-13-28(24)9;1-16-12-20(19-8-6-7-9-19)15-24(18(16)3)25-23-11-10-22(26-4)14-21(23)13-17(2)27(25)5;1-16-9-10-19(18-7-5-6-8-18)15-23(16)24-22-12-11-21(25-3)14-20(22)13-17(2)26(24)4;1-15-11-19(24(4,5)6)14-22(17(15)3)23-21-10-9-20(25-7)13-18(21)12-16(2)26(23)8;/h10-16H,1-7,9H3;10-15,19H,6-9H2,1-3,5H3;9-15,18H,5-8H2,1-2,4H3;9-14H,1-6,8H3;1H4/q4*+1;/i13D;;;;.

What are the key properties of 1-(5-tert-butyl-2,3-dimethylphenyl)-6-isocyano-2,3-dimethylisoquinolin-2-ium;1-(5-cyclopentyl-2,3-dimethylphenyl)-6-isocyano-2,3-dimethylisoquinolin-2-ium;1-(5-cyclopentyl-2-methylphenyl)-6-isocyano-2,3-dimethylisoquinolin-2-ium;3-deuterio-1-(3,5-ditert-butyl-2-methylphenyl)-6-isocyano-2-methylisoquinolin-2-ium;methane?

1-(5-tert-butyl-2,3-dimethylphenyl)-6-isocyano-2,3-dimethylisoquinolin-2-ium;1-(5-cyclopentyl-2,3-dimethylphenyl)-6-isocyano-2,3-dimethylisoquinolin-2-ium;1-(5-cyclopentyl-2-methylphenyl)-6-isocyano-2,3-dimethylisoquinolin-2-ium;3-deuterio-1-(3,5-ditert-butyl-2-methylphenyl)-6-isocyano-2-methylisoquinolin-2-ium;methane has a molecular weight of 1429.07 g/mol, XLogP of 26.15, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-tert-butyl-2,3-dimethylphenyl)-6-isocyano-2,3-dimethylisoquinolin-2-ium;1-(5-cyclopentyl-2,3-dimethylphenyl)-6-isocyano-2,3-dimethylisoquinolin-2-ium;1-(5-cyclopentyl-2-methylphenyl)-6-isocyano-2,3-dimethylisoquinolin-2-ium;3-deuterio-1-(3,5-ditert-butyl-2-methylphenyl)-6-isocyano-2-methylisoquinolin-2-ium;methane is sourced from PubChem (CID 161462097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).