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

C26H24Br2N4 — CID 46222677

IUPAC2-[4-(9H-pyrido[3,4-b]indol-2-ium-2-yl)butyl]-9H-pyrido[3,4-b]indol-2-ium dibromide
SMILES[Br-].[Br-].c1ccc2c(c1)[nH]c1c[n+](CCCC[n+]3ccc4c(c3)[nH]c3ccccc34)ccc12
InChIInChI=1S/C26H22N4.2BrH/c1-3-9-23-19(7-1)21-11-15-29(17-25(21)27-23)13-5-6-14-30-16-12-22-20-8-2-4-10-24(20)28-26(22)18-30;;/h1-4,7-12,15-18H,5-6,13-14H2;2*1H
InChIKeyDTMDLOPCAOQMRE-UHFFFAOYSA-N
MW552.31 g/mol
LogP-0.98
Rot. Bonds5

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

2-[4-(9H-pyrido[3,4-b]indol-2-ium-2-yl)butyl]-9H-pyrido[3,4-b]indol-2-ium dibromide (PubChem CID 46222677) has the molecular formula C26H24Br2N4 and a molecular weight of 552.31 g/mol. Its IUPAC name is 2-[4-(9H-pyrido[3,4-b]indol-2-ium-2-yl)butyl]-9H-pyrido[3,4-b]indol-2-ium dibromide.

Molecular Properties

Compound Name2-[4-(9H-pyrido[3,4-b]indol-2-ium-2-yl)butyl]-9H-pyrido[3,4-b]indol-2-ium dibromide
PubChem CID46222677
Molecular FormulaC26H24Br2N4
Molecular Weight552.31 g/mol
Exact Mass550.04
IUPAC Name2-[4-(9H-pyrido[3,4-b]indol-2-ium-2-yl)butyl]-9H-pyrido[3,4-b]indol-2-ium dibromide
SMILES[Br-].[Br-].c1ccc2c(c1)[nH]c1c[n+](CCCC[n+]3ccc4c(c3)[nH]c3ccccc34)ccc12
InChIInChI=1S/C26H22N4.2BrH/c1-3-9-23-19(7-1)21-11-15-29(17-25(21)27-23)13-5-6-14-30-16-12-22-20-8-2-4-10-24(20)28-26(22)18-30;;/h1-4,7-12,15-18H,5-6,13-14H2;2*1H
InChIKeyDTMDLOPCAOQMRE-UHFFFAOYSA-N
XLogP-0.98
TPSA39.34 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.31
LogP ≤ 5-0.98
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-[4-(9H-pyrido[3,4-b]indol-2-ium-2-yl)butyl]-9H-pyrido[3,4-b]indol-2-ium dibromide?
The IUPAC name of 2-[4-(9H-pyrido[3,4-b]indol-2-ium-2-yl)butyl]-9H-pyrido[3,4-b]indol-2-ium dibromide (CID 46222677) is 2-[4-(9H-pyrido[3,4-b]indol-2-ium-2-yl)butyl]-9H-pyrido[3,4-b]indol-2-ium dibromide.
What is the SMILES notation for 2-[4-(9H-pyrido[3,4-b]indol-2-ium-2-yl)butyl]-9H-pyrido[3,4-b]indol-2-ium dibromide?
The canonical SMILES for 2-[4-(9H-pyrido[3,4-b]indol-2-ium-2-yl)butyl]-9H-pyrido[3,4-b]indol-2-ium dibromide is [Br-].[Br-].c1ccc2c(c1)[nH]c1c[n+](CCCC[n+]3ccc4c(c3)[nH]c3ccccc34)ccc12.
What is the InChIKey of 2-[4-(9H-pyrido[3,4-b]indol-2-ium-2-yl)butyl]-9H-pyrido[3,4-b]indol-2-ium dibromide?
The InChIKey is DTMDLOPCAOQMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4.2BrH/c1-3-9-23-19(7-1)21-11-15-29(17-25(21)27-23)13-5-6-14-30-16-12-22-20-8-2-4-10-24(20)28-26(22)18-30;;/h1-4,7-12,15-18H,5-6,13-14H2;2*1H.
What are the key properties of 2-[4-(9H-pyrido[3,4-b]indol-2-ium-2-yl)butyl]-9H-pyrido[3,4-b]indol-2-ium dibromide?
2-[4-(9H-pyrido[3,4-b]indol-2-ium-2-yl)butyl]-9H-pyrido[3,4-b]indol-2-ium dibromide has a molecular weight of 552.31 g/mol, XLogP of -0.98, 5 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(9H-pyrido[3,4-b]indol-2-ium-2-yl)butyl]-9H-pyrido[3,4-b]indol-2-ium dibromide is sourced from PubChem (CID 46222677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).