1-methyl-3-[2-[1-[3-[4-[2-(1-methylindol-3-yl)ethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]ethyl]indole

C35H38N4+2 — CID 3849206

About 1-methyl-3-[2-[1-[3-[4-[2-(1-methylindol-3-yl)ethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]ethyl]indole

1-methyl-3-[2-[1-[3-[4-[2-(1-methylindol-3-yl)ethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]ethyl]indole (PubChem CID 3849206) has the molecular formula C35H38N4+2 and a molecular weight of 514.72 g/mol. Its IUPAC name is 1-methyl-3-[2-[1-[3-[4-[2-(1-methylindol-3-yl)ethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]ethyl]indole.

Molecular Properties

• Compound Name: 1-methyl-3-[2-[1-[3-[4-[2-(1-methylindol-3-yl)ethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]ethyl]indole
• PubChem CID: 3849206
• Molecular Formula: C35H38N4+2
• Molecular Weight: 514.72 g/mol
• Exact Mass: 514.31
• IUPAC Name: 1-methyl-3-[2-[1-[3-[4-[2-(1-methylindol-3-yl)ethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]ethyl]indole
• SMILES: Cn1cc(CCc2cc[n+](CCC[n+]3ccc(CCc4cn(C)c5ccccc45)cc3)cc2)c2ccccc21
• InChI: InChI=1S/C35H38N4/c1-36-26-30(32-8-3-5-10-34(32)36)14-12-28-16-22-38(23-17-28)20-7-21-39-24-18-29(19-25-39)13-15-31-27-37(2)35-11-6-4-9-33(31)35/h3-6,8-11,16-19,22-27H,7,12-15,20-21H2,1-2H3/q+2
• InChIKey: OQYCPYFGZFWNMS-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 17.62 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.72
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[2-[1-[3-[4-[2-(1-methylindol-3-yl)ethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]ethyl]indole?

The IUPAC name of 1-methyl-3-[2-[1-[3-[4-[2-(1-methylindol-3-yl)ethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]ethyl]indole (CID 3849206) is 1-methyl-3-[2-[1-[3-[4-[2-(1-methylindol-3-yl)ethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]ethyl]indole.

What is the SMILES notation for 1-methyl-3-[2-[1-[3-[4-[2-(1-methylindol-3-yl)ethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]ethyl]indole?

The canonical SMILES for 1-methyl-3-[2-[1-[3-[4-[2-(1-methylindol-3-yl)ethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]ethyl]indole is Cn1cc(CCc2cc[n+](CCC[n+]3ccc(CCc4cn(C)c5ccccc45)cc3)cc2)c2ccccc21.

What is the InChIKey of 1-methyl-3-[2-[1-[3-[4-[2-(1-methylindol-3-yl)ethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]ethyl]indole?

The InChIKey is OQYCPYFGZFWNMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N4/c1-36-26-30(32-8-3-5-10-34(32)36)14-12-28-16-22-38(23-17-28)20-7-21-39-24-18-29(19-25-39)13-15-31-27-37(2)35-11-6-4-9-33(31)35/h3-6,8-11,16-19,22-27H,7,12-15,20-21H2,1-2H3/q+2.

What are the key properties of 1-methyl-3-[2-[1-[3-[4-[2-(1-methylindol-3-yl)ethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]ethyl]indole?

1-methyl-3-[2-[1-[3-[4-[2-(1-methylindol-3-yl)ethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]ethyl]indole has a molecular weight of 514.72 g/mol, XLogP of 5.91, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-3-[2-[1-[3-[4-[2-(1-methylindol-3-yl)ethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]ethyl]indole is sourced from PubChem (CID 3849206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).