2-methyl-5-[8-(2-methylpyrido[4,3-b]indol-2-ium-5-yl)octyl]pyrido[4,3-b]indol-2-ium diiodide

C32H36I2N4 — CID 122186427

IUPAC2-methyl-5-[8-(2-methylpyrido[4,3-b]indol-2-ium-5-yl)octyl]pyrido[4,3-b]indol-2-ium diiodide
SMILESC[n+]1ccc2c(c1)c1ccccc1n2CCCCCCCCn1c2ccccc2c2c[n+](C)ccc21.[I-].[I-]
InChIInChI=1S/C32H36N4.2HI/c1-33-21-17-31-27(23-33)25-13-7-9-15-29(25)35(31)19-11-5-3-4-6-12-20-36-30-16-10-8-14-26(30)28-24-34(2)22-18-32(28)36;;/h7-10,13-18,21-24H,3-6,11-12,19-20H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyDQGOQXAHWCYMFP-UHFFFAOYSA-L
MW730.48 g/mol
LogP0.60
Rot. Bonds9

About 2-methyl-5-[8-(2-methylpyrido[4,3-b]indol-2-ium-5-yl)octyl]pyrido[4,3-b]indol-2-ium diiodide

2-methyl-5-[8-(2-methylpyrido[4,3-b]indol-2-ium-5-yl)octyl]pyrido[4,3-b]indol-2-ium diiodide (PubChem CID 122186427) has the molecular formula C32H36I2N4 and a molecular weight of 730.48 g/mol. Its IUPAC name is 2-methyl-5-[8-(2-methylpyrido[4,3-b]indol-2-ium-5-yl)octyl]pyrido[4,3-b]indol-2-ium diiodide.

Molecular Properties

Compound Name2-methyl-5-[8-(2-methylpyrido[4,3-b]indol-2-ium-5-yl)octyl]pyrido[4,3-b]indol-2-ium diiodide
PubChem CID122186427
Molecular FormulaC32H36I2N4
Molecular Weight730.48 g/mol
Exact Mass730.10
IUPAC Name2-methyl-5-[8-(2-methylpyrido[4,3-b]indol-2-ium-5-yl)octyl]pyrido[4,3-b]indol-2-ium diiodide
SMILESC[n+]1ccc2c(c1)c1ccccc1n2CCCCCCCCn1c2ccccc2c2c[n+](C)ccc21.[I-].[I-]
InChIInChI=1S/C32H36N4.2HI/c1-33-21-17-31-27(23-33)25-13-7-9-15-29(25)35(31)19-11-5-3-4-6-12-20-36-30-16-10-8-14-26(30)28-24-34(2)22-18-32(28)36;;/h7-10,13-18,21-24H,3-6,11-12,19-20H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyDQGOQXAHWCYMFP-UHFFFAOYSA-L
XLogP0.60
TPSA17.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500730.48
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}

Analyze 2-methyl-5-[8-(2-methylpyrido[4,3-b]indol-2-ium-5-yl)octyl]pyrido[4,3-b]indol-2-ium diiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[8-(2-methylpyrido[4,3-b]indol-2-ium-5-yl)octyl]pyrido[4,3-b]indol-2-ium diiodide?
The IUPAC name of 2-methyl-5-[8-(2-methylpyrido[4,3-b]indol-2-ium-5-yl)octyl]pyrido[4,3-b]indol-2-ium diiodide (CID 122186427) is 2-methyl-5-[8-(2-methylpyrido[4,3-b]indol-2-ium-5-yl)octyl]pyrido[4,3-b]indol-2-ium diiodide.
What is the SMILES notation for 2-methyl-5-[8-(2-methylpyrido[4,3-b]indol-2-ium-5-yl)octyl]pyrido[4,3-b]indol-2-ium diiodide?
The canonical SMILES for 2-methyl-5-[8-(2-methylpyrido[4,3-b]indol-2-ium-5-yl)octyl]pyrido[4,3-b]indol-2-ium diiodide is C[n+]1ccc2c(c1)c1ccccc1n2CCCCCCCCn1c2ccccc2c2c[n+](C)ccc21.[I-].[I-].
What is the InChIKey of 2-methyl-5-[8-(2-methylpyrido[4,3-b]indol-2-ium-5-yl)octyl]pyrido[4,3-b]indol-2-ium diiodide?
The InChIKey is DQGOQXAHWCYMFP-UHFFFAOYSA-L. The full InChI is InChI=1S/C32H36N4.2HI/c1-33-21-17-31-27(23-33)25-13-7-9-15-29(25)35(31)19-11-5-3-4-6-12-20-36-30-16-10-8-14-26(30)28-24-34(2)22-18-32(28)36;;/h7-10,13-18,21-24H,3-6,11-12,19-20H2,1-2H3;2*1H/q+2;;/p-2.
What are the key properties of 2-methyl-5-[8-(2-methylpyrido[4,3-b]indol-2-ium-5-yl)octyl]pyrido[4,3-b]indol-2-ium diiodide?
2-methyl-5-[8-(2-methylpyrido[4,3-b]indol-2-ium-5-yl)octyl]pyrido[4,3-b]indol-2-ium diiodide has a molecular weight of 730.48 g/mol, XLogP of 0.60, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[8-(2-methylpyrido[4,3-b]indol-2-ium-5-yl)octyl]pyrido[4,3-b]indol-2-ium diiodide is sourced from PubChem (CID 122186427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).