2-[2,5-dimethyl-3-(2-methyl-1-propan-2-ylindazol-2-ium-3-yl)phenyl]-3-methylisoquinolin-2-ium

C29H31N3+2 — CID 161259708

About 2-[2,5-dimethyl-3-(2-methyl-1-propan-2-ylindazol-2-ium-3-yl)phenyl]-3-methylisoquinolin-2-ium

2-[2,5-dimethyl-3-(2-methyl-1-propan-2-ylindazol-2-ium-3-yl)phenyl]-3-methylisoquinolin-2-ium (PubChem CID 161259708) has the molecular formula C29H31N3+2 and a molecular weight of 421.59 g/mol. Its IUPAC name is 2-[2,5-dimethyl-3-(2-methyl-1-propan-2-ylindazol-2-ium-3-yl)phenyl]-3-methylisoquinolin-2-ium.

Molecular Properties

• Compound Name: 2-[2,5-dimethyl-3-(2-methyl-1-propan-2-ylindazol-2-ium-3-yl)phenyl]-3-methylisoquinolin-2-ium
• PubChem CID: 161259708
• Molecular Formula: C29H31N3+2
• Molecular Weight: 421.59 g/mol
• Exact Mass: 421.25
• IUPAC Name: 2-[2,5-dimethyl-3-(2-methyl-1-propan-2-ylindazol-2-ium-3-yl)phenyl]-3-methylisoquinolin-2-ium
• SMILES: Cc1cc(-c2c3ccccc3n(C(C)C)[n+]2C)c(C)c(-[n+]2cc3ccccc3cc2C)c1
• InChI: InChI=1S/C29H31N3/c1-19(2)32-27-14-10-9-13-25(27)29(30(32)6)26-15-20(3)16-28(22(26)5)31-18-24-12-8-7-11-23(24)17-21(31)4/h7-19H,1-6H3/q+2
• InChIKey: OVWWBYAOCWWRCN-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 12.69 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.59
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_pyridiniums_B(2)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2,5-dimethyl-3-(2-methyl-1-propan-2-ylindazol-2-ium-3-yl)phenyl]-3-methylisoquinolin-2-ium?

The IUPAC name of 2-[2,5-dimethyl-3-(2-methyl-1-propan-2-ylindazol-2-ium-3-yl)phenyl]-3-methylisoquinolin-2-ium (CID 161259708) is 2-[2,5-dimethyl-3-(2-methyl-1-propan-2-ylindazol-2-ium-3-yl)phenyl]-3-methylisoquinolin-2-ium.

What is the SMILES notation for 2-[2,5-dimethyl-3-(2-methyl-1-propan-2-ylindazol-2-ium-3-yl)phenyl]-3-methylisoquinolin-2-ium?

The canonical SMILES for 2-[2,5-dimethyl-3-(2-methyl-1-propan-2-ylindazol-2-ium-3-yl)phenyl]-3-methylisoquinolin-2-ium is Cc1cc(-c2c3ccccc3n(C(C)C)[n+]2C)c(C)c(-[n+]2cc3ccccc3cc2C)c1.

What is the InChIKey of 2-[2,5-dimethyl-3-(2-methyl-1-propan-2-ylindazol-2-ium-3-yl)phenyl]-3-methylisoquinolin-2-ium?

The InChIKey is OVWWBYAOCWWRCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3/c1-19(2)32-27-14-10-9-13-25(27)29(30(32)6)26-15-20(3)16-28(22(26)5)31-18-24-12-8-7-11-23(24)17-21(31)4/h7-19H,1-6H3/q+2.

What are the key properties of 2-[2,5-dimethyl-3-(2-methyl-1-propan-2-ylindazol-2-ium-3-yl)phenyl]-3-methylisoquinolin-2-ium?

2-[2,5-dimethyl-3-(2-methyl-1-propan-2-ylindazol-2-ium-3-yl)phenyl]-3-methylisoquinolin-2-ium has a molecular weight of 421.59 g/mol, XLogP of 6.07, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,5-dimethyl-3-(2-methyl-1-propan-2-ylindazol-2-ium-3-yl)phenyl]-3-methylisoquinolin-2-ium is sourced from PubChem (CID 161259708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).