2-[6-(9H-pyrido[3,4-b]indol-2-ium-2-yl)hexyl]-9H-pyrido[3,4-b]indol-2-ium dibromide

C28H28Br2N4 — CID 46222681

IUPAC2-[6-(9H-pyrido[3,4-b]indol-2-ium-2-yl)hexyl]-9H-pyrido[3,4-b]indol-2-ium dibromide
SMILES[Br-].[Br-].c1ccc2c(c1)[nH]c1c[n+](CCCCCC[n+]3ccc4c(c3)[nH]c3ccccc34)ccc12
InChIInChI=1S/C28H26N4.2BrH/c1(7-15-31-17-13-23-21-9-3-5-11-25(21)29-27(23)19-31)2-8-16-32-18-14-24-22-10-4-6-12-26(22)30-28(24)20-32;;/h3-6,9-14,17-20H,1-2,7-8,15-16H2;2*1H
InChIKeySNMHFEFLAMMTKC-UHFFFAOYSA-N
MW580.37 g/mol
LogP-0.20
Rot. Bonds7

About 2-[6-(9H-pyrido[3,4-b]indol-2-ium-2-yl)hexyl]-9H-pyrido[3,4-b]indol-2-ium dibromide

2-[6-(9H-pyrido[3,4-b]indol-2-ium-2-yl)hexyl]-9H-pyrido[3,4-b]indol-2-ium dibromide (PubChem CID 46222681) has the molecular formula C28H28Br2N4 and a molecular weight of 580.37 g/mol. Its IUPAC name is 2-[6-(9H-pyrido[3,4-b]indol-2-ium-2-yl)hexyl]-9H-pyrido[3,4-b]indol-2-ium dibromide.

Molecular Properties

Compound Name2-[6-(9H-pyrido[3,4-b]indol-2-ium-2-yl)hexyl]-9H-pyrido[3,4-b]indol-2-ium dibromide
PubChem CID46222681
Molecular FormulaC28H28Br2N4
Molecular Weight580.37 g/mol
Exact Mass578.07
IUPAC Name2-[6-(9H-pyrido[3,4-b]indol-2-ium-2-yl)hexyl]-9H-pyrido[3,4-b]indol-2-ium dibromide
SMILES[Br-].[Br-].c1ccc2c(c1)[nH]c1c[n+](CCCCCC[n+]3ccc4c(c3)[nH]c3ccccc34)ccc12
InChIInChI=1S/C28H26N4.2BrH/c1(7-15-31-17-13-23-21-9-3-5-11-25(21)29-27(23)19-31)2-8-16-32-18-14-24-22-10-4-6-12-26(22)30-28(24)20-32;;/h3-6,9-14,17-20H,1-2,7-8,15-16H2;2*1H
InChIKeySNMHFEFLAMMTKC-UHFFFAOYSA-N
XLogP-0.20
TPSA39.34 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.37
LogP ≤ 5-0.20
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-[6-(9H-pyrido[3,4-b]indol-2-ium-2-yl)hexyl]-9H-pyrido[3,4-b]indol-2-ium dibromide?
The IUPAC name of 2-[6-(9H-pyrido[3,4-b]indol-2-ium-2-yl)hexyl]-9H-pyrido[3,4-b]indol-2-ium dibromide (CID 46222681) is 2-[6-(9H-pyrido[3,4-b]indol-2-ium-2-yl)hexyl]-9H-pyrido[3,4-b]indol-2-ium dibromide.
What is the SMILES notation for 2-[6-(9H-pyrido[3,4-b]indol-2-ium-2-yl)hexyl]-9H-pyrido[3,4-b]indol-2-ium dibromide?
The canonical SMILES for 2-[6-(9H-pyrido[3,4-b]indol-2-ium-2-yl)hexyl]-9H-pyrido[3,4-b]indol-2-ium dibromide is [Br-].[Br-].c1ccc2c(c1)[nH]c1c[n+](CCCCCC[n+]3ccc4c(c3)[nH]c3ccccc34)ccc12.
What is the InChIKey of 2-[6-(9H-pyrido[3,4-b]indol-2-ium-2-yl)hexyl]-9H-pyrido[3,4-b]indol-2-ium dibromide?
The InChIKey is SNMHFEFLAMMTKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4.2BrH/c1(7-15-31-17-13-23-21-9-3-5-11-25(21)29-27(23)19-31)2-8-16-32-18-14-24-22-10-4-6-12-26(22)30-28(24)20-32;;/h3-6,9-14,17-20H,1-2,7-8,15-16H2;2*1H.
What are the key properties of 2-[6-(9H-pyrido[3,4-b]indol-2-ium-2-yl)hexyl]-9H-pyrido[3,4-b]indol-2-ium dibromide?
2-[6-(9H-pyrido[3,4-b]indol-2-ium-2-yl)hexyl]-9H-pyrido[3,4-b]indol-2-ium dibromide has a molecular weight of 580.37 g/mol, XLogP of -0.20, 7 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(9H-pyrido[3,4-b]indol-2-ium-2-yl)hexyl]-9H-pyrido[3,4-b]indol-2-ium dibromide is sourced from PubChem (CID 46222681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).