2-[5-tert-butyl-2-methyl-3-(2-methylpyrazol-3-yl)phenyl]-3-methylisoquinolin-2-ium;2-[2,5-dimethyl-3-(2-methylpyrazol-3-yl)phenyl]-3-methylisoquinolin-2-ium;2-[5-isocyano-2-methyl-3-(2-methylpyrazol-3-yl)phenyl]-3-methylisoquinolin-2-ium;3-methyl-2-[2,4,6-trimethyl-3-(2-methylpyrazol-3-yl)phenyl]isoquinolin-2-ium

C92H93N13+4 — CID 158062174

About 2-[5-tert-butyl-2-methyl-3-(2-methylpyrazol-3-yl)phenyl]-3-methylisoquinolin-2-ium;2-[2,5-dimethyl-3-(2-methylpyrazol-3-yl)phenyl]-3-methylisoquinolin-2-ium;2-[5-isocyano-2-methyl-3-(2-methylpyrazol-3-yl)phenyl]-3-methylisoquinolin-2-ium;3-methyl-2-[2,4,6-trimethyl-3-(2-methylpyrazol-3-yl)phenyl]isoquinolin-2-ium

2-[5-tert-butyl-2-methyl-3-(2-methylpyrazol-3-yl)phenyl]-3-methylisoquinolin-2-ium;2-[2,5-dimethyl-3-(2-methylpyrazol-3-yl)phenyl]-3-methylisoquinolin-2-ium;2-[5-isocyano-2-methyl-3-(2-methylpyrazol-3-yl)phenyl]-3-methylisoquinolin-2-ium;3-methyl-2-[2,4,6-trimethyl-3-(2-methylpyrazol-3-yl)phenyl]isoquinolin-2-ium (PubChem CID 158062174) has the molecular formula C92H93N13+4 and a molecular weight of 1380.85 g/mol. Its IUPAC name is 2-[5-tert-butyl-2-methyl-3-(2-methylpyrazol-3-yl)phenyl]-3-methylisoquinolin-2-ium;2-[2,5-dimethyl-3-(2-methylpyrazol-3-yl)phenyl]-3-methylisoquinolin-2-ium;2-[5-isocyano-2-methyl-3-(2-methylpyrazol-3-yl)phenyl]-3-methylisoquinolin-2-ium;3-methyl-2-[2,4,6-trimethyl-3-(2-methylpyrazol-3-yl)phenyl]isoquinolin-2-ium.

Molecular Properties

• Compound Name: 2-[5-tert-butyl-2-methyl-3-(2-methylpyrazol-3-yl)phenyl]-3-methylisoquinolin-2-ium;2-[2,5-dimethyl-3-(2-methylpyrazol-3-yl)phenyl]-3-methylisoquinolin-2-ium;2-[5-isocyano-2-methyl-3-(2-methylpyrazol-3-yl)phenyl]-3-methylisoquinolin-2-ium;3-methyl-2-[2,4,6-trimethyl-3-(2-methylpyrazol-3-yl)phenyl]isoquinolin-2-ium
• PubChem CID: 158062174
• Molecular Formula: C92H93N13+4
• Molecular Weight: 1380.85 g/mol
• Exact Mass: 1379.77
• IUPAC Name: 2-[5-tert-butyl-2-methyl-3-(2-methylpyrazol-3-yl)phenyl]-3-methylisoquinolin-2-ium;2-[2,5-dimethyl-3-(2-methylpyrazol-3-yl)phenyl]-3-methylisoquinolin-2-ium;2-[5-isocyano-2-methyl-3-(2-methylpyrazol-3-yl)phenyl]-3-methylisoquinolin-2-ium;3-methyl-2-[2,4,6-trimethyl-3-(2-methylpyrazol-3-yl)phenyl]isoquinolin-2-ium
• SMILES: Cc1c(-c2ccnn2C)cc(C(C)(C)C)cc1-[n+]1cc2ccccc2cc1C.Cc1cc(-c2ccnn2C)c(C)c(-[n+]2cc3ccccc3cc2C)c1.Cc1cc(C)c(-[n+]2cc3ccccc3cc2C)c(C)c1-c1ccnn1C.[C-]#[N+]c1cc(-c2ccnn2C)c(C)c(-[n+]2cc3ccccc3cc2C)c1
• InChI: InChI=1S/C25H28N3.C23H24N3.C22H19N4.C22H22N3/c1-17-13-19-9-7-8-10-20(19)16-28(17)24-15-21(25(3,4)5)14-22(18(24)2)23-11-12-26-27(23)6;1-15-12-16(2)23(18(4)22(15)21-10-11-24-25(21)5)26-14-20-9-7-6-8-19(20)13-17(26)3;1-15-11-17-7-5-6-8-18(17)14-26(15)22-13-19(23-3)12-20(16(22)2)21-9-10-24-25(21)4;1-15-11-20(21-9-10-23-24(21)4)17(3)22(12-15)25-14-19-8-6-5-7-18(19)13-16(25)2/h7-16H,1-6H3;6-14H,1-5H3;5-14H,1-2,4H3;5-14H,1-4H3/q4*+1
• InChIKey: KNHRGUNDZKFXCL-UHFFFAOYSA-N
• XLogP: 19.31
• TPSA: 91.16 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1380.85
LogP ≤ 5	19.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_pyridiniums_B(2)', 'substructure': 'N/A'}, {'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 2-[5-tert-butyl-2-methyl-3-(2-methylpyrazol-3-yl)phenyl]-3-methylisoquinolin-2-ium;2-[2,5-dimethyl-3-(2-methylpyrazol-3-yl)phenyl]-3-methylisoquinolin-2-ium;2-[5-isocyano-2-methyl-3-(2-methylpyrazol-3-yl)phenyl]-3-methylisoquinolin-2-ium;3-methyl-2-[2,4,6-trimethyl-3-(2-methylpyrazol-3-yl)phenyl]isoquinolin-2-ium?

The IUPAC name of 2-[5-tert-butyl-2-methyl-3-(2-methylpyrazol-3-yl)phenyl]-3-methylisoquinolin-2-ium;2-[2,5-dimethyl-3-(2-methylpyrazol-3-yl)phenyl]-3-methylisoquinolin-2-ium;2-[5-isocyano-2-methyl-3-(2-methylpyrazol-3-yl)phenyl]-3-methylisoquinolin-2-ium;3-methyl-2-[2,4,6-trimethyl-3-(2-methylpyrazol-3-yl)phenyl]isoquinolin-2-ium (CID 158062174) is 2-[5-tert-butyl-2-methyl-3-(2-methylpyrazol-3-yl)phenyl]-3-methylisoquinolin-2-ium;2-[2,5-dimethyl-3-(2-methylpyrazol-3-yl)phenyl]-3-methylisoquinolin-2-ium;2-[5-isocyano-2-methyl-3-(2-methylpyrazol-3-yl)phenyl]-3-methylisoquinolin-2-ium;3-methyl-2-[2,4,6-trimethyl-3-(2-methylpyrazol-3-yl)phenyl]isoquinolin-2-ium.

What is the SMILES notation for 2-[5-tert-butyl-2-methyl-3-(2-methylpyrazol-3-yl)phenyl]-3-methylisoquinolin-2-ium;2-[2,5-dimethyl-3-(2-methylpyrazol-3-yl)phenyl]-3-methylisoquinolin-2-ium;2-[5-isocyano-2-methyl-3-(2-methylpyrazol-3-yl)phenyl]-3-methylisoquinolin-2-ium;3-methyl-2-[2,4,6-trimethyl-3-(2-methylpyrazol-3-yl)phenyl]isoquinolin-2-ium?

The canonical SMILES for 2-[5-tert-butyl-2-methyl-3-(2-methylpyrazol-3-yl)phenyl]-3-methylisoquinolin-2-ium;2-[2,5-dimethyl-3-(2-methylpyrazol-3-yl)phenyl]-3-methylisoquinolin-2-ium;2-[5-isocyano-2-methyl-3-(2-methylpyrazol-3-yl)phenyl]-3-methylisoquinolin-2-ium;3-methyl-2-[2,4,6-trimethyl-3-(2-methylpyrazol-3-yl)phenyl]isoquinolin-2-ium is Cc1c(-c2ccnn2C)cc(C(C)(C)C)cc1-[n+]1cc2ccccc2cc1C.Cc1cc(-c2ccnn2C)c(C)c(-[n+]2cc3ccccc3cc2C)c1.Cc1cc(C)c(-[n+]2cc3ccccc3cc2C)c(C)c1-c1ccnn1C.[C-]#[N+]c1cc(-c2ccnn2C)c(C)c(-[n+]2cc3ccccc3cc2C)c1.

What is the InChIKey of 2-[5-tert-butyl-2-methyl-3-(2-methylpyrazol-3-yl)phenyl]-3-methylisoquinolin-2-ium;2-[2,5-dimethyl-3-(2-methylpyrazol-3-yl)phenyl]-3-methylisoquinolin-2-ium;2-[5-isocyano-2-methyl-3-(2-methylpyrazol-3-yl)phenyl]-3-methylisoquinolin-2-ium;3-methyl-2-[2,4,6-trimethyl-3-(2-methylpyrazol-3-yl)phenyl]isoquinolin-2-ium?

The InChIKey is KNHRGUNDZKFXCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N3.C23H24N3.C22H19N4.C22H22N3/c1-17-13-19-9-7-8-10-20(19)16-28(17)24-15-21(25(3,4)5)14-22(18(24)2)23-11-12-26-27(23)6;1-15-12-16(2)23(18(4)22(15)21-10-11-24-25(21)5)26-14-20-9-7-6-8-19(20)13-17(26)3;1-15-11-17-7-5-6-8-18(17)14-26(15)22-13-19(23-3)12-20(16(22)2)21-9-10-24-25(21)4;1-15-11-20(21-9-10-23-24(21)4)17(3)22(12-15)25-14-19-8-6-5-7-18(19)13-16(25)2/h7-16H,1-6H3;6-14H,1-5H3;5-14H,1-2,4H3;5-14H,1-4H3/q4*+1.

What are the key properties of 2-[5-tert-butyl-2-methyl-3-(2-methylpyrazol-3-yl)phenyl]-3-methylisoquinolin-2-ium;2-[2,5-dimethyl-3-(2-methylpyrazol-3-yl)phenyl]-3-methylisoquinolin-2-ium;2-[5-isocyano-2-methyl-3-(2-methylpyrazol-3-yl)phenyl]-3-methylisoquinolin-2-ium;3-methyl-2-[2,4,6-trimethyl-3-(2-methylpyrazol-3-yl)phenyl]isoquinolin-2-ium?

2-[5-tert-butyl-2-methyl-3-(2-methylpyrazol-3-yl)phenyl]-3-methylisoquinolin-2-ium;2-[2,5-dimethyl-3-(2-methylpyrazol-3-yl)phenyl]-3-methylisoquinolin-2-ium;2-[5-isocyano-2-methyl-3-(2-methylpyrazol-3-yl)phenyl]-3-methylisoquinolin-2-ium;3-methyl-2-[2,4,6-trimethyl-3-(2-methylpyrazol-3-yl)phenyl]isoquinolin-2-ium has a molecular weight of 1380.85 g/mol, XLogP of 19.31, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-tert-butyl-2-methyl-3-(2-methylpyrazol-3-yl)phenyl]-3-methylisoquinolin-2-ium;2-[2,5-dimethyl-3-(2-methylpyrazol-3-yl)phenyl]-3-methylisoquinolin-2-ium;2-[5-isocyano-2-methyl-3-(2-methylpyrazol-3-yl)phenyl]-3-methylisoquinolin-2-ium;3-methyl-2-[2,4,6-trimethyl-3-(2-methylpyrazol-3-yl)phenyl]isoquinolin-2-ium is sourced from PubChem (CID 158062174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).