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

C31H34N4+2 — CID 46222889

IUPAC2-[9-(9H-pyrido[3,4-b]indol-2-ium-2-yl)nonyl]-9H-pyrido[3,4-b]indol-2-ium
SMILESc1ccc2c(c1)[nH]c1c[n+](CCCCCCCCC[n+]3ccc4c(c3)[nH]c3ccccc34)ccc12
InChIInChI=1S/C31H32N4/c1(2-4-10-18-34-20-16-26-24-12-6-8-14-28(24)32-30(26)22-34)3-5-11-19-35-21-17-27-25-13-7-9-15-29(25)33-31(27)23-35/h6-9,12-17,20-23H,1-5,10-11,18-19H2/p+2
InChIKeyOBGGTWXFOZQOKR-UHFFFAOYSA-P
MW462.64 g/mol
LogP6.96
Rot. Bonds10

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

2-[9-(9H-pyrido[3,4-b]indol-2-ium-2-yl)nonyl]-9H-pyrido[3,4-b]indol-2-ium (PubChem CID 46222889) has the molecular formula C31H34N4+2 and a molecular weight of 462.64 g/mol. Its IUPAC name is 2-[9-(9H-pyrido[3,4-b]indol-2-ium-2-yl)nonyl]-9H-pyrido[3,4-b]indol-2-ium.

Molecular Properties

Compound Name2-[9-(9H-pyrido[3,4-b]indol-2-ium-2-yl)nonyl]-9H-pyrido[3,4-b]indol-2-ium
PubChem CID46222889
Molecular FormulaC31H34N4+2
Molecular Weight462.64 g/mol
Exact Mass462.28
IUPAC Name2-[9-(9H-pyrido[3,4-b]indol-2-ium-2-yl)nonyl]-9H-pyrido[3,4-b]indol-2-ium
SMILESc1ccc2c(c1)[nH]c1c[n+](CCCCCCCCC[n+]3ccc4c(c3)[nH]c3ccccc34)ccc12
InChIInChI=1S/C31H32N4/c1(2-4-10-18-34-20-16-26-24-12-6-8-14-28(24)32-30(26)22-34)3-5-11-19-35-21-17-27-25-13-7-9-15-29(25)33-31(27)23-35/h6-9,12-17,20-23H,1-5,10-11,18-19H2/p+2
InChIKeyOBGGTWXFOZQOKR-UHFFFAOYSA-P
XLogP6.96
TPSA39.34 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.64
LogP ≤ 56.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

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-[9-(9H-pyrido[3,4-b]indol-2-ium-2-yl)nonyl]-9H-pyrido[3,4-b]indol-2-ium?
The IUPAC name of 2-[9-(9H-pyrido[3,4-b]indol-2-ium-2-yl)nonyl]-9H-pyrido[3,4-b]indol-2-ium (CID 46222889) is 2-[9-(9H-pyrido[3,4-b]indol-2-ium-2-yl)nonyl]-9H-pyrido[3,4-b]indol-2-ium.
What is the SMILES notation for 2-[9-(9H-pyrido[3,4-b]indol-2-ium-2-yl)nonyl]-9H-pyrido[3,4-b]indol-2-ium?
The canonical SMILES for 2-[9-(9H-pyrido[3,4-b]indol-2-ium-2-yl)nonyl]-9H-pyrido[3,4-b]indol-2-ium is c1ccc2c(c1)[nH]c1c[n+](CCCCCCCCC[n+]3ccc4c(c3)[nH]c3ccccc34)ccc12.
What is the InChIKey of 2-[9-(9H-pyrido[3,4-b]indol-2-ium-2-yl)nonyl]-9H-pyrido[3,4-b]indol-2-ium?
The InChIKey is OBGGTWXFOZQOKR-UHFFFAOYSA-P. The full InChI is InChI=1S/C31H32N4/c1(2-4-10-18-34-20-16-26-24-12-6-8-14-28(24)32-30(26)22-34)3-5-11-19-35-21-17-27-25-13-7-9-15-29(25)33-31(27)23-35/h6-9,12-17,20-23H,1-5,10-11,18-19H2/p+2.
What are the key properties of 2-[9-(9H-pyrido[3,4-b]indol-2-ium-2-yl)nonyl]-9H-pyrido[3,4-b]indol-2-ium?
2-[9-(9H-pyrido[3,4-b]indol-2-ium-2-yl)nonyl]-9H-pyrido[3,4-b]indol-2-ium has a molecular weight of 462.64 g/mol, XLogP of 6.96, 10 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-(9H-pyrido[3,4-b]indol-2-ium-2-yl)nonyl]-9H-pyrido[3,4-b]indol-2-ium is sourced from PubChem (CID 46222889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).