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

C29H30N4+2 — CID 46223337

IUPAC2-methyl-9-[5-(2-methylpyrido[3,4-b]indol-2-ium-9-yl)pentyl]pyrido[3,4-b]indol-2-ium
SMILESC[n+]1ccc2c3ccccc3n(CCCCCn3c4ccccc4c4cc[n+](C)cc43)c2c1
InChIInChI=1S/C29H30N4/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/q+2
InChIKeyKHJKHJVAFURGFJ-UHFFFAOYSA-N
MW434.59 g/mol
LogP5.42
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

2-methyl-9-[5-(2-methylpyrido[3,4-b]indol-2-ium-9-yl)pentyl]pyrido[3,4-b]indol-2-ium (PubChem CID 46223337) has the molecular formula C29H30N4+2 and a molecular weight of 434.59 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.

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
PubChem CID46223337
Molecular FormulaC29H30N4+2
Molecular Weight434.59 g/mol
Exact Mass434.25
IUPAC Name2-methyl-9-[5-(2-methylpyrido[3,4-b]indol-2-ium-9-yl)pentyl]pyrido[3,4-b]indol-2-ium
SMILESC[n+]1ccc2c3ccccc3n(CCCCCn3c4ccccc4c4cc[n+](C)cc43)c2c1
InChIInChI=1S/C29H30N4/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/q+2
InChIKeyKHJKHJVAFURGFJ-UHFFFAOYSA-N
XLogP5.42
TPSA17.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.59
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[5-(2-methylpyrido[3,4-b]indol-2-ium-9-yl)pentyl]pyrido[3,4-b]indol-2-ium?
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 (CID 46223337) is 2-methyl-9-[5-(2-methylpyrido[3,4-b]indol-2-ium-9-yl)pentyl]pyrido[3,4-b]indol-2-ium.
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?
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 is C[n+]1ccc2c3ccccc3n(CCCCCn3c4ccccc4c4cc[n+](C)cc43)c2c1.
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?
The InChIKey is KHJKHJVAFURGFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4/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/q+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?
2-methyl-9-[5-(2-methylpyrido[3,4-b]indol-2-ium-9-yl)pentyl]pyrido[3,4-b]indol-2-ium has a molecular weight of 434.59 g/mol, XLogP of 5.42, 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 is sourced from PubChem (CID 46223337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).