8-[(4-butoxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-ol bromide

C19H30BrNO2 — CID 88829532

IUPAC8-[(4-butoxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-ol bromide
SMILESCCCCOc1ccc(C[N+]2(C)C3CCC2CC(O)C3)cc1.[Br-]
InChIInChI=1S/C19H30NO2.BrH/c1-3-4-11-22-19-9-5-15(6-10-19)14-20(2)16-7-8-17(20)13-18(21)12-16;/h5-6,9-10,16-18,21H,3-4,7-8,11-14H2,1-2H3;1H/q+1;/p-1
InChIKeyRSWHIXROCBFEDB-UHFFFAOYSA-M
MW384.36 g/mol
LogP0.50
Rot. Bonds6

About 8-[(4-butoxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-ol bromide

8-[(4-butoxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-ol bromide (PubChem CID 88829532) has the molecular formula C19H30BrNO2 and a molecular weight of 384.36 g/mol. Its IUPAC name is 8-[(4-butoxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-ol bromide.

Molecular Properties

Compound Name8-[(4-butoxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-ol bromide
PubChem CID88829532
Molecular FormulaC19H30BrNO2
Molecular Weight384.36 g/mol
Exact Mass383.15
IUPAC Name8-[(4-butoxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-ol bromide
SMILESCCCCOc1ccc(C[N+]2(C)C3CCC2CC(O)C3)cc1.[Br-]
InChIInChI=1S/C19H30NO2.BrH/c1-3-4-11-22-19-9-5-15(6-10-19)14-20(2)16-7-8-17(20)13-18(21)12-16;/h5-6,9-10,16-18,21H,3-4,7-8,11-14H2,1-2H3;1H/q+1;/p-1
InChIKeyRSWHIXROCBFEDB-UHFFFAOYSA-M
XLogP0.50
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.36
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[(1R,5S)-8-methyl-8-[(4-pentylphenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate bromide
CID 71301077
1-ethyl-4-[3-(4-pentylcyclohexyl)propoxy]benzene
CID 19739084
1-butoxy-4-[3-(4-propylcyclohexyl)propoxy]benzene
CID 19739002
[8-methyl-8-[(4-pentylphenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate
CID 24847409
[(1R,5S)-8-methyl-8-[(4-pentylphenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl] 2-cyclohexyl-2-phenylacetate bromide
CID 71301075
1-butoxy-4-[(4-methylcyclohexyl)methyl]benzene
CID 130438477
2-[(4-hexoxyphenyl)methyl]cyclohexan-1-ol
CID 82185858
1-butoxy-4-[3-(4-heptylcyclohexyl)propoxy]benzene
CID 19738947
2-(4-butoxyphenyl)cyclopropan-1-amine
CID 59628060
1-octyl-4-[3-(4-pentylcyclohexyl)propoxy]benzene
CID 19739264
1-heptyl-4-[3-(4-hexylcyclohexyl)propoxy]benzene
CID 57294543
1,4-dipentoxybenzene
CID 18314717

Frequently Asked Questions

What is the IUPAC name of 8-[(4-butoxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-ol bromide?
The IUPAC name of 8-[(4-butoxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-ol bromide (CID 88829532) is 8-[(4-butoxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-ol bromide.
What is the SMILES notation for 8-[(4-butoxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-ol bromide?
The canonical SMILES for 8-[(4-butoxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-ol bromide is CCCCOc1ccc(C[N+]2(C)C3CCC2CC(O)C3)cc1.[Br-].
What is the InChIKey of 8-[(4-butoxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-ol bromide?
The InChIKey is RSWHIXROCBFEDB-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H30NO2.BrH/c1-3-4-11-22-19-9-5-15(6-10-19)14-20(2)16-7-8-17(20)13-18(21)12-16;/h5-6,9-10,16-18,21H,3-4,7-8,11-14H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 8-[(4-butoxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-ol bromide?
8-[(4-butoxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-ol bromide has a molecular weight of 384.36 g/mol, XLogP of 0.50, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-butoxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-ol bromide is sourced from PubChem (CID 88829532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).