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

C33H38I2N4 — CID 122186429

IUPAC2-methyl-5-[9-(2-methylpyrido[4,3-b]indol-2-ium-5-yl)nonyl]pyrido[4,3-b]indol-2-ium diiodide
SMILESC[n+]1ccc2c(c1)c1ccccc1n2CCCCCCCCCn1c2ccccc2c2c[n+](C)ccc21.[I-].[I-]
InChIInChI=1S/C33H38N4.2HI/c1-34-22-18-32-28(24-34)26-14-8-10-16-30(26)36(32)20-12-6-4-3-5-7-13-21-37-31-17-11-9-15-27(31)29-25-35(2)23-19-33(29)37;;/h8-11,14-19,22-25H,3-7,12-13,20-21H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyJMXLLZKAAIMOBQ-UHFFFAOYSA-L
MW744.50 g/mol
LogP0.99
Rot. Bonds10

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

2-methyl-5-[9-(2-methylpyrido[4,3-b]indol-2-ium-5-yl)nonyl]pyrido[4,3-b]indol-2-ium diiodide (PubChem CID 122186429) has the molecular formula C33H38I2N4 and a molecular weight of 744.50 g/mol. Its IUPAC name is 2-methyl-5-[9-(2-methylpyrido[4,3-b]indol-2-ium-5-yl)nonyl]pyrido[4,3-b]indol-2-ium diiodide.

Molecular Properties

Compound Name2-methyl-5-[9-(2-methylpyrido[4,3-b]indol-2-ium-5-yl)nonyl]pyrido[4,3-b]indol-2-ium diiodide
PubChem CID122186429
Molecular FormulaC33H38I2N4
Molecular Weight744.50 g/mol
Exact Mass744.12
IUPAC Name2-methyl-5-[9-(2-methylpyrido[4,3-b]indol-2-ium-5-yl)nonyl]pyrido[4,3-b]indol-2-ium diiodide
SMILESC[n+]1ccc2c(c1)c1ccccc1n2CCCCCCCCCn1c2ccccc2c2c[n+](C)ccc21.[I-].[I-]
InChIInChI=1S/C33H38N4.2HI/c1-34-22-18-32-28(24-34)26-14-8-10-16-30(26)36(32)20-12-6-4-3-5-7-13-21-37-31-17-11-9-15-27(31)29-25-35(2)23-19-33(29)37;;/h8-11,14-19,22-25H,3-7,12-13,20-21H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyJMXLLZKAAIMOBQ-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-5-[9-(2-methylpyrido[4,3-b]indol-2-ium-5-yl)nonyl]pyrido[4,3-b]indol-2-ium diiodide?
The IUPAC name of 2-methyl-5-[9-(2-methylpyrido[4,3-b]indol-2-ium-5-yl)nonyl]pyrido[4,3-b]indol-2-ium diiodide (CID 122186429) is 2-methyl-5-[9-(2-methylpyrido[4,3-b]indol-2-ium-5-yl)nonyl]pyrido[4,3-b]indol-2-ium diiodide.
What is the SMILES notation for 2-methyl-5-[9-(2-methylpyrido[4,3-b]indol-2-ium-5-yl)nonyl]pyrido[4,3-b]indol-2-ium diiodide?
The canonical SMILES for 2-methyl-5-[9-(2-methylpyrido[4,3-b]indol-2-ium-5-yl)nonyl]pyrido[4,3-b]indol-2-ium diiodide is C[n+]1ccc2c(c1)c1ccccc1n2CCCCCCCCCn1c2ccccc2c2c[n+](C)ccc21.[I-].[I-].
What is the InChIKey of 2-methyl-5-[9-(2-methylpyrido[4,3-b]indol-2-ium-5-yl)nonyl]pyrido[4,3-b]indol-2-ium diiodide?
The InChIKey is JMXLLZKAAIMOBQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C33H38N4.2HI/c1-34-22-18-32-28(24-34)26-14-8-10-16-30(26)36(32)20-12-6-4-3-5-7-13-21-37-31-17-11-9-15-27(31)29-25-35(2)23-19-33(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-5-[9-(2-methylpyrido[4,3-b]indol-2-ium-5-yl)nonyl]pyrido[4,3-b]indol-2-ium diiodide?
2-methyl-5-[9-(2-methylpyrido[4,3-b]indol-2-ium-5-yl)nonyl]pyrido[4,3-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-5-[9-(2-methylpyrido[4,3-b]indol-2-ium-5-yl)nonyl]pyrido[4,3-b]indol-2-ium diiodide is sourced from PubChem (CID 122186429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).