2-methyl-7-[3-[[7-[[3-methyl-1-(2-methylphenyl)isoquinolin-2-ium-2-yl]methyl]-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-2-yl]methyl]cyclopentyl]-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium

C61H62N3+3 — CID 170384612

About 2-methyl-7-[3-[[7-[[3-methyl-1-(2-methylphenyl)isoquinolin-2-ium-2-yl]methyl]-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-2-yl]methyl]cyclopentyl]-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium

2-methyl-7-[3-[[7-[[3-methyl-1-(2-methylphenyl)isoquinolin-2-ium-2-yl]methyl]-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-2-yl]methyl]cyclopentyl]-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium (PubChem CID 170384612) has the molecular formula C61H62N3+3 and a molecular weight of 837.19 g/mol. Its IUPAC name is 2-methyl-7-[3-[[7-[[3-methyl-1-(2-methylphenyl)isoquinolin-2-ium-2-yl]methyl]-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-2-yl]methyl]cyclopentyl]-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium.

Molecular Properties

• Compound Name: 2-methyl-7-[3-[[7-[[3-methyl-1-(2-methylphenyl)isoquinolin-2-ium-2-yl]methyl]-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-2-yl]methyl]cyclopentyl]-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium
• PubChem CID: 170384612
• Molecular Formula: C61H62N3+3
• Molecular Weight: 837.19 g/mol
• Exact Mass: 836.49
• IUPAC Name: 2-methyl-7-[3-[[7-[[3-methyl-1-(2-methylphenyl)isoquinolin-2-ium-2-yl]methyl]-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-2-yl]methyl]cyclopentyl]-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium
• SMILES: Cc1cc(C)c(C)c(-c2c3cc(C4CCC(C[n+]5ccc6ccc(C[n+]7c(C)cc8ccccc8c7-c7ccccc7C)cc6c5-c5cc(C)cc(C)c5C)C4)ccc3cc[n+]2C)c1
• InChI: InChI=1S/C61H62N3/c1-38-28-41(4)44(7)55(30-38)59-58-35-51(23-22-49(58)24-26-62(59)9)50-21-19-46(33-50)36-63-27-25-48-20-18-47(34-57(48)60(63)56-31-39(2)29-42(5)45(56)8)37-64-43(6)32-52-15-11-13-17-54(52)61(64)53-16-12-10-14-40(53)3/h10-18,20,22-32,34-35,46,50H,19,21,33,36-37H2,1-9H3/q+3
• InChIKey: XATCEEQOQWWZLT-UHFFFAOYSA-N
• XLogP: 13.65
• TPSA: 11.64 Ų
• Rotatable Bonds: 8
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.19
LogP ≤ 5	13.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-7-[3-[[7-[[3-methyl-1-(2-methylphenyl)isoquinolin-2-ium-2-yl]methyl]-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-2-yl]methyl]cyclopentyl]-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium?

The IUPAC name of 2-methyl-7-[3-[[7-[[3-methyl-1-(2-methylphenyl)isoquinolin-2-ium-2-yl]methyl]-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-2-yl]methyl]cyclopentyl]-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium (CID 170384612) is 2-methyl-7-[3-[[7-[[3-methyl-1-(2-methylphenyl)isoquinolin-2-ium-2-yl]methyl]-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-2-yl]methyl]cyclopentyl]-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium.

What is the SMILES notation for 2-methyl-7-[3-[[7-[[3-methyl-1-(2-methylphenyl)isoquinolin-2-ium-2-yl]methyl]-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-2-yl]methyl]cyclopentyl]-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium?

The canonical SMILES for 2-methyl-7-[3-[[7-[[3-methyl-1-(2-methylphenyl)isoquinolin-2-ium-2-yl]methyl]-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-2-yl]methyl]cyclopentyl]-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium is Cc1cc(C)c(C)c(-c2c3cc(C4CCC(C[n+]5ccc6ccc(C[n+]7c(C)cc8ccccc8c7-c7ccccc7C)cc6c5-c5cc(C)cc(C)c5C)C4)ccc3cc[n+]2C)c1.

What is the InChIKey of 2-methyl-7-[3-[[7-[[3-methyl-1-(2-methylphenyl)isoquinolin-2-ium-2-yl]methyl]-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-2-yl]methyl]cyclopentyl]-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium?

The InChIKey is XATCEEQOQWWZLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H62N3/c1-38-28-41(4)44(7)55(30-38)59-58-35-51(23-22-49(58)24-26-62(59)9)50-21-19-46(33-50)36-63-27-25-48-20-18-47(34-57(48)60(63)56-31-39(2)29-42(5)45(56)8)37-64-43(6)32-52-15-11-13-17-54(52)61(64)53-16-12-10-14-40(53)3/h10-18,20,22-32,34-35,46,50H,19,21,33,36-37H2,1-9H3/q+3.

What are the key properties of 2-methyl-7-[3-[[7-[[3-methyl-1-(2-methylphenyl)isoquinolin-2-ium-2-yl]methyl]-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-2-yl]methyl]cyclopentyl]-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium?

2-methyl-7-[3-[[7-[[3-methyl-1-(2-methylphenyl)isoquinolin-2-ium-2-yl]methyl]-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-2-yl]methyl]cyclopentyl]-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium has a molecular weight of 837.19 g/mol, XLogP of 13.65, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-7-[3-[[7-[[3-methyl-1-(2-methylphenyl)isoquinolin-2-ium-2-yl]methyl]-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-2-yl]methyl]cyclopentyl]-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium is sourced from PubChem (CID 170384612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).