8-methoxy-5-[9-(8-methoxy-2-methylpyrido[4,3-b]indol-2-ium-5-yl)nonyl]-2-methylpyrido[4,3-b]indol-2-ium diiodide

C35H42I2N4O2 — CID 122186431

About 8-methoxy-5-[9-(8-methoxy-2-methylpyrido[4,3-b]indol-2-ium-5-yl)nonyl]-2-methylpyrido[4,3-b]indol-2-ium diiodide

8-methoxy-5-[9-(8-methoxy-2-methylpyrido[4,3-b]indol-2-ium-5-yl)nonyl]-2-methylpyrido[4,3-b]indol-2-ium diiodide (PubChem CID 122186431) has the molecular formula C35H42I2N4O2 and a molecular weight of 804.56 g/mol. Its IUPAC name is 8-methoxy-5-[9-(8-methoxy-2-methylpyrido[4,3-b]indol-2-ium-5-yl)nonyl]-2-methylpyrido[4,3-b]indol-2-ium diiodide.

Molecular Properties

• Compound Name: 8-methoxy-5-[9-(8-methoxy-2-methylpyrido[4,3-b]indol-2-ium-5-yl)nonyl]-2-methylpyrido[4,3-b]indol-2-ium diiodide
• PubChem CID: 122186431
• Molecular Formula: C35H42I2N4O2
• Molecular Weight: 804.56 g/mol
• Exact Mass: 804.14
• IUPAC Name: 8-methoxy-5-[9-(8-methoxy-2-methylpyrido[4,3-b]indol-2-ium-5-yl)nonyl]-2-methylpyrido[4,3-b]indol-2-ium diiodide
• SMILES: COc1ccc2c(c1)c1c[n+](C)ccc1n2CCCCCCCCCn1c2ccc(OC)cc2c2c[n+](C)ccc21.[I-].[I-]
• InChI: InChI=1S/C35H42N4O2.2HI/c1-36-20-16-34-30(24-36)28-22-26(40-3)12-14-32(28)38(34)18-10-8-6-5-7-9-11-19-39-33-15-13-27(41-4)23-29(33)31-25-37(2)21-17-35(31)39;;/h12-17,20-25H,5-11,18-19H2,1-4H3;2*1H/q+2;;/p-2
• InChIKey: RPVPAKIWTVNRFR-UHFFFAOYSA-L
• XLogP: 1.01
• TPSA: 36.08 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	804.56
LogP ≤ 5	1.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-methoxy-5-[9-(8-methoxy-2-methylpyrido[4,3-b]indol-2-ium-5-yl)nonyl]-2-methylpyrido[4,3-b]indol-2-ium diiodide?

The IUPAC name of 8-methoxy-5-[9-(8-methoxy-2-methylpyrido[4,3-b]indol-2-ium-5-yl)nonyl]-2-methylpyrido[4,3-b]indol-2-ium diiodide (CID 122186431) is 8-methoxy-5-[9-(8-methoxy-2-methylpyrido[4,3-b]indol-2-ium-5-yl)nonyl]-2-methylpyrido[4,3-b]indol-2-ium diiodide.

What is the SMILES notation for 8-methoxy-5-[9-(8-methoxy-2-methylpyrido[4,3-b]indol-2-ium-5-yl)nonyl]-2-methylpyrido[4,3-b]indol-2-ium diiodide?

The canonical SMILES for 8-methoxy-5-[9-(8-methoxy-2-methylpyrido[4,3-b]indol-2-ium-5-yl)nonyl]-2-methylpyrido[4,3-b]indol-2-ium diiodide is COc1ccc2c(c1)c1c[n+](C)ccc1n2CCCCCCCCCn1c2ccc(OC)cc2c2c[n+](C)ccc21.[I-].[I-].

What is the InChIKey of 8-methoxy-5-[9-(8-methoxy-2-methylpyrido[4,3-b]indol-2-ium-5-yl)nonyl]-2-methylpyrido[4,3-b]indol-2-ium diiodide?

The InChIKey is RPVPAKIWTVNRFR-UHFFFAOYSA-L. The full InChI is InChI=1S/C35H42N4O2.2HI/c1-36-20-16-34-30(24-36)28-22-26(40-3)12-14-32(28)38(34)18-10-8-6-5-7-9-11-19-39-33-15-13-27(41-4)23-29(33)31-25-37(2)21-17-35(31)39;;/h12-17,20-25H,5-11,18-19H2,1-4H3;2*1H/q+2;;/p-2.

What are the key properties of 8-methoxy-5-[9-(8-methoxy-2-methylpyrido[4,3-b]indol-2-ium-5-yl)nonyl]-2-methylpyrido[4,3-b]indol-2-ium diiodide?

8-methoxy-5-[9-(8-methoxy-2-methylpyrido[4,3-b]indol-2-ium-5-yl)nonyl]-2-methylpyrido[4,3-b]indol-2-ium diiodide has a molecular weight of 804.56 g/mol, XLogP of 1.01, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-methoxy-5-[9-(8-methoxy-2-methylpyrido[4,3-b]indol-2-ium-5-yl)nonyl]-2-methylpyrido[4,3-b]indol-2-ium diiodide is sourced from PubChem (CID 122186431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).