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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Related Compounds

9-benzyl-2-butyl-1-methyl-7-phenylmethoxypyrido[3,4-b]indol-2-ium bromide
CID 54767199
2-benzyl-1-phenyl-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium bromide
CID 71739930
9-benzyl-25-ethyl-9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,23.024,32.026,31]dotriaconta-1(17),2(10),3,5,7,11,13,15,18,20,22,24(32),26,28,30-pentadecaene
CID 118667433
2-benzyl-1-methyl-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium bromide
CID 71739928
6-butyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-6-ium-2-one iodide
CID 11682848
9-butyl-1-(2-chlorophenyl)-3-methylpyrido[3,4-b]indole
CID 174732633
1-butylimidazo[1,2-f]phenanthridin-1-ium
CID 11523244
2-(9-benzyl-1-methylcarbazol-2-yl)acetamide
CID 71397775
2-benzyl-9-hexylpyrido[3,4-b]indol-2-ium
CID 71739540
benzene;9-octylcarbazole
CID 175067369
5-(9-benzylcarbazol-3-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 170946861
9-[(4-chlorophenyl)methyl]carbazole
CID 15206746

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).