2-methyl-9-[12-(2-methylpyrido[3,4-b]indol-2-ium-9-yl)dodecyl]pyrido[3,4-b]indol-2-ium diiodide

C36H44I2N4 — CID 46223340

IUPAC2-methyl-9-[12-(2-methylpyrido[3,4-b]indol-2-ium-9-yl)dodecyl]pyrido[3,4-b]indol-2-ium diiodide
SMILESC[n+]1ccc2c3ccccc3n(CCCCCCCCCCCCn3c4ccccc4c4cc[n+](C)cc43)c2c1.[I-].[I-]
InChIInChI=1S/C36H44N4.2HI/c1-37-25-21-31-29-17-11-13-19-33(29)39(35(31)27-37)23-15-9-7-5-3-4-6-8-10-16-24-40-34-20-14-12-18-30(34)32-22-26-38(2)28-36(32)40;;/h11-14,17-22,25-28H,3-10,15-16,23-24H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyPTELGLXYQYQULE-UHFFFAOYSA-L
MW786.58 g/mol
LogP2.16
Rot. Bonds13

About 2-methyl-9-[12-(2-methylpyrido[3,4-b]indol-2-ium-9-yl)dodecyl]pyrido[3,4-b]indol-2-ium diiodide

2-methyl-9-[12-(2-methylpyrido[3,4-b]indol-2-ium-9-yl)dodecyl]pyrido[3,4-b]indol-2-ium diiodide (PubChem CID 46223340) has the molecular formula C36H44I2N4 and a molecular weight of 786.58 g/mol. Its IUPAC name is 2-methyl-9-[12-(2-methylpyrido[3,4-b]indol-2-ium-9-yl)dodecyl]pyrido[3,4-b]indol-2-ium diiodide.

Molecular Properties

Compound Name2-methyl-9-[12-(2-methylpyrido[3,4-b]indol-2-ium-9-yl)dodecyl]pyrido[3,4-b]indol-2-ium diiodide
PubChem CID46223340
Molecular FormulaC36H44I2N4
Molecular Weight786.58 g/mol
Exact Mass786.17
IUPAC Name2-methyl-9-[12-(2-methylpyrido[3,4-b]indol-2-ium-9-yl)dodecyl]pyrido[3,4-b]indol-2-ium diiodide
SMILESC[n+]1ccc2c3ccccc3n(CCCCCCCCCCCCn3c4ccccc4c4cc[n+](C)cc43)c2c1.[I-].[I-]
InChIInChI=1S/C36H44N4.2HI/c1-37-25-21-31-29-17-11-13-19-33(29)39(35(31)27-37)23-15-9-7-5-3-4-6-8-10-16-24-40-34-20-14-12-18-30(34)32-22-26-38(2)28-36(32)40;;/h11-14,17-22,25-28H,3-10,15-16,23-24H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyPTELGLXYQYQULE-UHFFFAOYSA-L
XLogP2.16
TPSA17.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500786.58
LogP ≤ 52.16
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-[12-(2-methylpyrido[3,4-b]indol-2-ium-9-yl)dodecyl]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-[12-(2-methylpyrido[3,4-b]indol-2-ium-9-yl)dodecyl]pyrido[3,4-b]indol-2-ium diiodide?
The IUPAC name of 2-methyl-9-[12-(2-methylpyrido[3,4-b]indol-2-ium-9-yl)dodecyl]pyrido[3,4-b]indol-2-ium diiodide (CID 46223340) is 2-methyl-9-[12-(2-methylpyrido[3,4-b]indol-2-ium-9-yl)dodecyl]pyrido[3,4-b]indol-2-ium diiodide.
What is the SMILES notation for 2-methyl-9-[12-(2-methylpyrido[3,4-b]indol-2-ium-9-yl)dodecyl]pyrido[3,4-b]indol-2-ium diiodide?
The canonical SMILES for 2-methyl-9-[12-(2-methylpyrido[3,4-b]indol-2-ium-9-yl)dodecyl]pyrido[3,4-b]indol-2-ium diiodide is C[n+]1ccc2c3ccccc3n(CCCCCCCCCCCCn3c4ccccc4c4cc[n+](C)cc43)c2c1.[I-].[I-].
What is the InChIKey of 2-methyl-9-[12-(2-methylpyrido[3,4-b]indol-2-ium-9-yl)dodecyl]pyrido[3,4-b]indol-2-ium diiodide?
The InChIKey is PTELGLXYQYQULE-UHFFFAOYSA-L. The full InChI is InChI=1S/C36H44N4.2HI/c1-37-25-21-31-29-17-11-13-19-33(29)39(35(31)27-37)23-15-9-7-5-3-4-6-8-10-16-24-40-34-20-14-12-18-30(34)32-22-26-38(2)28-36(32)40;;/h11-14,17-22,25-28H,3-10,15-16,23-24H2,1-2H3;2*1H/q+2;;/p-2.
What are the key properties of 2-methyl-9-[12-(2-methylpyrido[3,4-b]indol-2-ium-9-yl)dodecyl]pyrido[3,4-b]indol-2-ium diiodide?
2-methyl-9-[12-(2-methylpyrido[3,4-b]indol-2-ium-9-yl)dodecyl]pyrido[3,4-b]indol-2-ium diiodide has a molecular weight of 786.58 g/mol, XLogP of 2.16, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-9-[12-(2-methylpyrido[3,4-b]indol-2-ium-9-yl)dodecyl]pyrido[3,4-b]indol-2-ium diiodide is sourced from PubChem (CID 46223340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).