2-methyl-9-[5-(2-methylpyrido[3,4-b]indol-2-ium-9-yl)pentyl]pyrido[3,4-b]indol-2-ium diiodide

C29H30I2N4 — CID 46223336

IUPAC2-methyl-9-[5-(2-methylpyrido[3,4-b]indol-2-ium-9-yl)pentyl]pyrido[3,4-b]indol-2-ium diiodide
SMILESC[n+]1ccc2c3ccccc3n(CCCCCn3c4ccccc4c4cc[n+](C)cc43)c2c1.[I-].[I-]
InChIInChI=1S/C29H30N4.2HI/c1-30-18-14-24-22-10-4-6-12-26(22)32(28(24)20-30)16-8-3-9-17-33-27-13-7-5-11-23(27)25-15-19-31(2)21-29(25)33;;/h4-7,10-15,18-21H,3,8-9,16-17H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyGMAVZFBSPGPMAA-UHFFFAOYSA-L
MW688.40 g/mol
LogP-0.57
Rot. Bonds6

About 2-methyl-9-[5-(2-methylpyrido[3,4-b]indol-2-ium-9-yl)pentyl]pyrido[3,4-b]indol-2-ium diiodide

2-methyl-9-[5-(2-methylpyrido[3,4-b]indol-2-ium-9-yl)pentyl]pyrido[3,4-b]indol-2-ium diiodide (PubChem CID 46223336) has the molecular formula C29H30I2N4 and a molecular weight of 688.40 g/mol. Its IUPAC name is 2-methyl-9-[5-(2-methylpyrido[3,4-b]indol-2-ium-9-yl)pentyl]pyrido[3,4-b]indol-2-ium diiodide.

Molecular Properties

Compound Name2-methyl-9-[5-(2-methylpyrido[3,4-b]indol-2-ium-9-yl)pentyl]pyrido[3,4-b]indol-2-ium diiodide
PubChem CID46223336
Molecular FormulaC29H30I2N4
Molecular Weight688.40 g/mol
Exact Mass688.06
IUPAC Name2-methyl-9-[5-(2-methylpyrido[3,4-b]indol-2-ium-9-yl)pentyl]pyrido[3,4-b]indol-2-ium diiodide
SMILESC[n+]1ccc2c3ccccc3n(CCCCCn3c4ccccc4c4cc[n+](C)cc43)c2c1.[I-].[I-]
InChIInChI=1S/C29H30N4.2HI/c1-30-18-14-24-22-10-4-6-12-26(22)32(28(24)20-30)16-8-3-9-17-33-27-13-7-5-11-23(27)25-15-19-31(2)21-29(25)33;;/h4-7,10-15,18-21H,3,8-9,16-17H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyGMAVZFBSPGPMAA-UHFFFAOYSA-L
XLogP-0.57
TPSA17.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500688.40
LogP ≤ 5-0.57
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-9-[5-(2-methylpyrido[3,4-b]indol-2-ium-9-yl)pentyl]pyrido[3,4-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-9-[5-(2-methylpyrido[3,4-b]indol-2-ium-9-yl)pentyl]pyrido[3,4-b]indol-2-ium diiodide?
The IUPAC name of 2-methyl-9-[5-(2-methylpyrido[3,4-b]indol-2-ium-9-yl)pentyl]pyrido[3,4-b]indol-2-ium diiodide (CID 46223336) is 2-methyl-9-[5-(2-methylpyrido[3,4-b]indol-2-ium-9-yl)pentyl]pyrido[3,4-b]indol-2-ium diiodide.
What is the SMILES notation for 2-methyl-9-[5-(2-methylpyrido[3,4-b]indol-2-ium-9-yl)pentyl]pyrido[3,4-b]indol-2-ium diiodide?
The canonical SMILES for 2-methyl-9-[5-(2-methylpyrido[3,4-b]indol-2-ium-9-yl)pentyl]pyrido[3,4-b]indol-2-ium diiodide is C[n+]1ccc2c3ccccc3n(CCCCCn3c4ccccc4c4cc[n+](C)cc43)c2c1.[I-].[I-].
What is the InChIKey of 2-methyl-9-[5-(2-methylpyrido[3,4-b]indol-2-ium-9-yl)pentyl]pyrido[3,4-b]indol-2-ium diiodide?
The InChIKey is GMAVZFBSPGPMAA-UHFFFAOYSA-L. The full InChI is InChI=1S/C29H30N4.2HI/c1-30-18-14-24-22-10-4-6-12-26(22)32(28(24)20-30)16-8-3-9-17-33-27-13-7-5-11-23(27)25-15-19-31(2)21-29(25)33;;/h4-7,10-15,18-21H,3,8-9,16-17H2,1-2H3;2*1H/q+2;;/p-2.
What are the key properties of 2-methyl-9-[5-(2-methylpyrido[3,4-b]indol-2-ium-9-yl)pentyl]pyrido[3,4-b]indol-2-ium diiodide?
2-methyl-9-[5-(2-methylpyrido[3,4-b]indol-2-ium-9-yl)pentyl]pyrido[3,4-b]indol-2-ium diiodide has a molecular weight of 688.40 g/mol, XLogP of -0.57, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-9-[5-(2-methylpyrido[3,4-b]indol-2-ium-9-yl)pentyl]pyrido[3,4-b]indol-2-ium diiodide is sourced from PubChem (CID 46223336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).