4a-(3-methoxyphenyl)-2-octyl-1,2,3,4,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-ium bromide

C23H38BrNO — CID 20534400

IUPAC4a-(3-methoxyphenyl)-2-octyl-1,2,3,4,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-ium bromide
SMILESCCCCCCCC[NH+]1CCC2(c3cccc(OC)c3)CCCC2C1.[Br-]
InChIInChI=1S/C23H37NO.BrH/c1-3-4-5-6-7-8-16-24-17-15-23(14-10-12-21(23)19-24)20-11-9-13-22(18-20)25-2;/h9,11,13,18,21H,3-8,10,12,14-17,19H2,1-2H3;1H
InChIKeyZZBWLPLWQAPSLI-UHFFFAOYSA-N
MW424.47 g/mol
LogP1.39
Rot. Bonds9

About 4a-(3-methoxyphenyl)-2-octyl-1,2,3,4,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-ium bromide

4a-(3-methoxyphenyl)-2-octyl-1,2,3,4,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-ium bromide (PubChem CID 20534400) has the molecular formula C23H38BrNO and a molecular weight of 424.47 g/mol. Its IUPAC name is 4a-(3-methoxyphenyl)-2-octyl-1,2,3,4,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-ium bromide.

Molecular Properties

Compound Name4a-(3-methoxyphenyl)-2-octyl-1,2,3,4,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-ium bromide
PubChem CID20534400
Molecular FormulaC23H38BrNO
Molecular Weight424.47 g/mol
Exact Mass423.21
IUPAC Name4a-(3-methoxyphenyl)-2-octyl-1,2,3,4,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-ium bromide
SMILESCCCCCCCC[NH+]1CCC2(c3cccc(OC)c3)CCCC2C1.[Br-]
InChIInChI=1S/C23H37NO.BrH/c1-3-4-5-6-7-8-16-24-17-15-23(14-10-12-21(23)19-24)20-11-9-13-22(18-20)25-2;/h9,11,13,18,21H,3-8,10,12,14-17,19H2,1-2H3;1H
InChIKeyZZBWLPLWQAPSLI-UHFFFAOYSA-N
XLogP1.39
TPSA13.67 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.47
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4a-(3-methoxyphenyl)-2-octyl-1,2,3,4,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-ium bromide with MolForge

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Related Compounds

(4aS,8aS)-4a-(3-methoxyphenyl)-2-pentyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline
CID 22824824
(4aS,8aS)-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline
CID 13107984
2-benzyl-4a-(3-methoxyphenyl)-3-propyl-3,4,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridine
CID 20534363
7-ethyl-1-(3-methoxyphenyl)-6-methyl-6-azabicyclo[3.2.1]octane;hydrobromide
CID 74070212
butanedioate;bis(3-[2-[(2-methylphenoxy)methyl]-1,2,3,4,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-ium-4a-yl]phenol)
CID 20534447
1-[5-(3-methoxyphenoxy)pentyl]pyrrolidin-1-ium
CID 2232738
5a-(3-methoxyphenyl)-2,4,5,6,7,8,9,9a-octahydro-1H-benzo[c]azepin-3-one
CID 21330649
(5aR,8aR)-5a-(3-methoxyphenyl)-2,3,4,5,6,7,8,8a-octahydrocyclopenta[c]azepin-1-one
CID 70607710
(5aR,8aS)-5a-(3-methoxyphenyl)-2-methyl-4,5,6,7,8,8a-hexahydro-3H-cyclopenta[c]azepin-1-one
CID 86736363
1-(3-methoxyphenyl)-7-methyl-6-azabicyclo[3.2.1]octane;hydrobromide
CID 3045730
6-bromo-2-(3-methoxyphenyl)-2-propylcyclohexan-1-one
CID 67096197
1-(3-methoxyphenyl)-2-methylcyclopentan-1-amine
CID 79679338

Frequently Asked Questions

What is the IUPAC name of 4a-(3-methoxyphenyl)-2-octyl-1,2,3,4,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-ium bromide?
The IUPAC name of 4a-(3-methoxyphenyl)-2-octyl-1,2,3,4,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-ium bromide (CID 20534400) is 4a-(3-methoxyphenyl)-2-octyl-1,2,3,4,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-ium bromide.
What is the SMILES notation for 4a-(3-methoxyphenyl)-2-octyl-1,2,3,4,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-ium bromide?
The canonical SMILES for 4a-(3-methoxyphenyl)-2-octyl-1,2,3,4,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-ium bromide is CCCCCCCC[NH+]1CCC2(c3cccc(OC)c3)CCCC2C1.[Br-].
What is the InChIKey of 4a-(3-methoxyphenyl)-2-octyl-1,2,3,4,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-ium bromide?
The InChIKey is ZZBWLPLWQAPSLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37NO.BrH/c1-3-4-5-6-7-8-16-24-17-15-23(14-10-12-21(23)19-24)20-11-9-13-22(18-20)25-2;/h9,11,13,18,21H,3-8,10,12,14-17,19H2,1-2H3;1H.
What are the key properties of 4a-(3-methoxyphenyl)-2-octyl-1,2,3,4,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-ium bromide?
4a-(3-methoxyphenyl)-2-octyl-1,2,3,4,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-ium bromide has a molecular weight of 424.47 g/mol, XLogP of 1.39, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4a-(3-methoxyphenyl)-2-octyl-1,2,3,4,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-ium bromide is sourced from PubChem (CID 20534400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).