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

C33H38I2N4 — CID 46223338

IUPAC2-methyl-9-[9-(2-methylpyrido[3,4-b]indol-2-ium-9-yl)nonyl]pyrido[3,4-b]indol-2-ium diiodide
SMILESC[n+]1ccc2c3ccccc3n(CCCCCCCCCn3c4ccccc4c4cc[n+](C)cc43)c2c1.[I-].[I-]
InChIInChI=1S/C33H38N4.2HI/c1-34-22-18-28-26-14-8-10-16-30(26)36(32(28)24-34)20-12-6-4-3-5-7-13-21-37-31-17-11-9-15-27(31)29-19-23-35(2)25-33(29)37;;/h8-11,14-19,22-25H,3-7,12-13,20-21H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyXMKDGHAPOACCAU-UHFFFAOYSA-L
MW744.50 g/mol
LogP0.99
Rot. Bonds10

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

2-methyl-9-[9-(2-methylpyrido[3,4-b]indol-2-ium-9-yl)nonyl]pyrido[3,4-b]indol-2-ium diiodide (PubChem CID 46223338) has the molecular formula C33H38I2N4 and a molecular weight of 744.50 g/mol. Its IUPAC name is 2-methyl-9-[9-(2-methylpyrido[3,4-b]indol-2-ium-9-yl)nonyl]pyrido[3,4-b]indol-2-ium diiodide.

Molecular Properties

Compound Name2-methyl-9-[9-(2-methylpyrido[3,4-b]indol-2-ium-9-yl)nonyl]pyrido[3,4-b]indol-2-ium diiodide
PubChem CID46223338
Molecular FormulaC33H38I2N4
Molecular Weight744.50 g/mol
Exact Mass744.12
IUPAC Name2-methyl-9-[9-(2-methylpyrido[3,4-b]indol-2-ium-9-yl)nonyl]pyrido[3,4-b]indol-2-ium diiodide
SMILESC[n+]1ccc2c3ccccc3n(CCCCCCCCCn3c4ccccc4c4cc[n+](C)cc43)c2c1.[I-].[I-]
InChIInChI=1S/C33H38N4.2HI/c1-34-22-18-28-26-14-8-10-16-30(26)36(32(28)24-34)20-12-6-4-3-5-7-13-21-37-31-17-11-9-15-27(31)29-19-23-35(2)25-33(29)37;;/h8-11,14-19,22-25H,3-7,12-13,20-21H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyXMKDGHAPOACCAU-UHFFFAOYSA-L
XLogP0.99
TPSA17.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500744.50
LogP ≤ 50.99
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-9-[9-(2-methylpyrido[3,4-b]indol-2-ium-9-yl)nonyl]pyrido[3,4-b]indol-2-ium diiodide?
The IUPAC name of 2-methyl-9-[9-(2-methylpyrido[3,4-b]indol-2-ium-9-yl)nonyl]pyrido[3,4-b]indol-2-ium diiodide (CID 46223338) is 2-methyl-9-[9-(2-methylpyrido[3,4-b]indol-2-ium-9-yl)nonyl]pyrido[3,4-b]indol-2-ium diiodide.
What is the SMILES notation for 2-methyl-9-[9-(2-methylpyrido[3,4-b]indol-2-ium-9-yl)nonyl]pyrido[3,4-b]indol-2-ium diiodide?
The canonical SMILES for 2-methyl-9-[9-(2-methylpyrido[3,4-b]indol-2-ium-9-yl)nonyl]pyrido[3,4-b]indol-2-ium diiodide is C[n+]1ccc2c3ccccc3n(CCCCCCCCCn3c4ccccc4c4cc[n+](C)cc43)c2c1.[I-].[I-].
What is the InChIKey of 2-methyl-9-[9-(2-methylpyrido[3,4-b]indol-2-ium-9-yl)nonyl]pyrido[3,4-b]indol-2-ium diiodide?
The InChIKey is XMKDGHAPOACCAU-UHFFFAOYSA-L. The full InChI is InChI=1S/C33H38N4.2HI/c1-34-22-18-28-26-14-8-10-16-30(26)36(32(28)24-34)20-12-6-4-3-5-7-13-21-37-31-17-11-9-15-27(31)29-19-23-35(2)25-33(29)37;;/h8-11,14-19,22-25H,3-7,12-13,20-21H2,1-2H3;2*1H/q+2;;/p-2.
What are the key properties of 2-methyl-9-[9-(2-methylpyrido[3,4-b]indol-2-ium-9-yl)nonyl]pyrido[3,4-b]indol-2-ium diiodide?
2-methyl-9-[9-(2-methylpyrido[3,4-b]indol-2-ium-9-yl)nonyl]pyrido[3,4-b]indol-2-ium diiodide has a molecular weight of 744.50 g/mol, XLogP of 0.99, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-9-[9-(2-methylpyrido[3,4-b]indol-2-ium-9-yl)nonyl]pyrido[3,4-b]indol-2-ium diiodide is sourced from PubChem (CID 46223338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).