9-benzyl-2-butyl-1-(2-chlorophenyl)pyrido[3,4-b]indol-2-ium bromide

C28H26BrClN2 — CID 86289920

IUPAC9-benzyl-2-butyl-1-(2-chlorophenyl)pyrido[3,4-b]indol-2-ium bromide
SMILESCCCC[n+]1ccc2c3ccccc3n(Cc3ccccc3)c2c1-c1ccccc1Cl.[Br-]
InChIInChI=1S/C28H26ClN2.BrH/c1-2-3-18-30-19-17-23-22-13-8-10-16-26(22)31(20-21-11-5-4-6-12-21)28(23)27(30)24-14-7-9-15-25(24)29;/h4-17,19H,2-3,18,20H2,1H3;1H/q+1;/p-1
InChIKeyMABQGZCUZBRXEX-UHFFFAOYSA-M
MW505.89 g/mol
LogP4.25
Rot. Bonds6

About 9-benzyl-2-butyl-1-(2-chlorophenyl)pyrido[3,4-b]indol-2-ium bromide

9-benzyl-2-butyl-1-(2-chlorophenyl)pyrido[3,4-b]indol-2-ium bromide (PubChem CID 86289920) has the molecular formula C28H26BrClN2 and a molecular weight of 505.89 g/mol. Its IUPAC name is 9-benzyl-2-butyl-1-(2-chlorophenyl)pyrido[3,4-b]indol-2-ium bromide.

Molecular Properties

Compound Name9-benzyl-2-butyl-1-(2-chlorophenyl)pyrido[3,4-b]indol-2-ium bromide
PubChem CID86289920
Molecular FormulaC28H26BrClN2
Molecular Weight505.89 g/mol
Exact Mass504.10
IUPAC Name9-benzyl-2-butyl-1-(2-chlorophenyl)pyrido[3,4-b]indol-2-ium bromide
SMILESCCCC[n+]1ccc2c3ccccc3n(Cc3ccccc3)c2c1-c1ccccc1Cl.[Br-]
InChIInChI=1S/C28H26ClN2.BrH/c1-2-3-18-30-19-17-23-22-13-8-10-16-26(22)31(20-21-11-5-4-6-12-21)28(23)27(30)24-14-7-9-15-25(24)29;/h4-17,19H,2-3,18,20H2,1H3;1H/q+1;/p-1
InChIKeyMABQGZCUZBRXEX-UHFFFAOYSA-M
XLogP4.25
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.89
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-benzyl-2-butyl-1-(2-chlorophenyl)pyrido[3,4-b]indol-2-ium bromide?
The IUPAC name of 9-benzyl-2-butyl-1-(2-chlorophenyl)pyrido[3,4-b]indol-2-ium bromide (CID 86289920) is 9-benzyl-2-butyl-1-(2-chlorophenyl)pyrido[3,4-b]indol-2-ium bromide.
What is the SMILES notation for 9-benzyl-2-butyl-1-(2-chlorophenyl)pyrido[3,4-b]indol-2-ium bromide?
The canonical SMILES for 9-benzyl-2-butyl-1-(2-chlorophenyl)pyrido[3,4-b]indol-2-ium bromide is CCCC[n+]1ccc2c3ccccc3n(Cc3ccccc3)c2c1-c1ccccc1Cl.[Br-].
What is the InChIKey of 9-benzyl-2-butyl-1-(2-chlorophenyl)pyrido[3,4-b]indol-2-ium bromide?
The InChIKey is MABQGZCUZBRXEX-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H26ClN2.BrH/c1-2-3-18-30-19-17-23-22-13-8-10-16-26(22)31(20-21-11-5-4-6-12-21)28(23)27(30)24-14-7-9-15-25(24)29;/h4-17,19H,2-3,18,20H2,1H3;1H/q+1;/p-1.
What are the key properties of 9-benzyl-2-butyl-1-(2-chlorophenyl)pyrido[3,4-b]indol-2-ium bromide?
9-benzyl-2-butyl-1-(2-chlorophenyl)pyrido[3,4-b]indol-2-ium bromide has a molecular weight of 505.89 g/mol, XLogP of 4.25, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-2-butyl-1-(2-chlorophenyl)pyrido[3,4-b]indol-2-ium bromide is sourced from PubChem (CID 86289920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).