[(1R,5S)-8-methyl-8-[(4-pentylphenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl] 2-cyclohexyl-2-phenylacetate bromide

C34H48BrNO2 — CID 71301075

IUPAC[(1R,5S)-8-methyl-8-[(4-pentylphenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl] 2-cyclohexyl-2-phenylacetate bromide
SMILESCCCCCc1ccc(C[N+]2(C)[C@@H]3CC[C@H]2CC(OC(=O)C(c2ccccc2)C2CCCCC2)C3)cc1.[Br-]
InChIInChI=1S/C34H48NO2.BrH/c1-3-4-7-12-26-17-19-27(20-18-26)25-35(2)30-21-22-31(35)24-32(23-30)37-34(36)33(28-13-8-5-9-14-28)29-15-10-6-11-16-29;/h5,8-9,13-14,17-20,29-33H,3-4,6-7,10-12,15-16,21-25H2,1-2H3;1H/q+1;/p-1/t30-,31+,32?,33?,35?;
InChIKeyYXMFVCDZFWGTGD-LTFGNXGPSA-M
MW582.67 g/mol
LogP4.97
Rot. Bonds10

About [(1R,5S)-8-methyl-8-[(4-pentylphenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl] 2-cyclohexyl-2-phenylacetate bromide

[(1R,5S)-8-methyl-8-[(4-pentylphenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl] 2-cyclohexyl-2-phenylacetate bromide (PubChem CID 71301075) has the molecular formula C34H48BrNO2 and a molecular weight of 582.67 g/mol. Its IUPAC name is [(1R,5S)-8-methyl-8-[(4-pentylphenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl] 2-cyclohexyl-2-phenylacetate bromide.

Molecular Properties

Compound Name[(1R,5S)-8-methyl-8-[(4-pentylphenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl] 2-cyclohexyl-2-phenylacetate bromide
PubChem CID71301075
Molecular FormulaC34H48BrNO2
Molecular Weight582.67 g/mol
Exact Mass581.29
IUPAC Name[(1R,5S)-8-methyl-8-[(4-pentylphenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl] 2-cyclohexyl-2-phenylacetate bromide
SMILESCCCCCc1ccc(C[N+]2(C)[C@@H]3CC[C@H]2CC(OC(=O)C(c2ccccc2)C2CCCCC2)C3)cc1.[Br-]
InChIInChI=1S/C34H48NO2.BrH/c1-3-4-7-12-26-17-19-27(20-18-26)25-35(2)30-21-22-31(35)24-32(23-30)37-34(36)33(28-13-8-5-9-14-28)29-15-10-6-11-16-29;/h5,8-9,13-14,17-20,29-33H,3-4,6-7,10-12,15-16,21-25H2,1-2H3;1H/q+1;/p-1/t30-,31+,32?,33?,35?;
InChIKeyYXMFVCDZFWGTGD-LTFGNXGPSA-M
XLogP4.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.67
LogP ≤ 54.97
H-Bond Donors ≤ 50
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
[8-methyl-8-[(4-pentylphenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate
CID 24847409
[(1S,5R)-8-[(4-butylphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate
CID 24847381
[8-methyl-8-[(4-propan-2-ylphenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate
CID 24847395
(8-methyl-8-octyl-8-azoniabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate
CID 22106
(8-heptyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 4-hydroxy-2-phenylbutanoate bromide
CID 3057540
[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-phenylacetate bromide
CID 175992940
[(1R,5R)-8-methyl-8-[(4-methylphenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl] benzoate bromide
CID 50909186
2-(4-butylphenyl)-2-cyclopropylacetic acid
CID 112508140
(1-benzylpyrrolidin-3-yl) 2-cyclopentyl-2-phenylacetate
CID 117065975
bis(1,4-dioctylbenzene);phthalic acid
CID 174721036
8-[(4-butoxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-ol bromide
CID 88829532

Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-8-methyl-8-[(4-pentylphenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl] 2-cyclohexyl-2-phenylacetate bromide?
The IUPAC name of [(1R,5S)-8-methyl-8-[(4-pentylphenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl] 2-cyclohexyl-2-phenylacetate bromide (CID 71301075) is [(1R,5S)-8-methyl-8-[(4-pentylphenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl] 2-cyclohexyl-2-phenylacetate bromide.
What is the SMILES notation for [(1R,5S)-8-methyl-8-[(4-pentylphenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl] 2-cyclohexyl-2-phenylacetate bromide?
The canonical SMILES for [(1R,5S)-8-methyl-8-[(4-pentylphenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl] 2-cyclohexyl-2-phenylacetate bromide is CCCCCc1ccc(C[N+]2(C)[C@@H]3CC[C@H]2CC(OC(=O)C(c2ccccc2)C2CCCCC2)C3)cc1.[Br-].
What is the InChIKey of [(1R,5S)-8-methyl-8-[(4-pentylphenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl] 2-cyclohexyl-2-phenylacetate bromide?
The InChIKey is YXMFVCDZFWGTGD-LTFGNXGPSA-M. The full InChI is InChI=1S/C34H48NO2.BrH/c1-3-4-7-12-26-17-19-27(20-18-26)25-35(2)30-21-22-31(35)24-32(23-30)37-34(36)33(28-13-8-5-9-14-28)29-15-10-6-11-16-29;/h5,8-9,13-14,17-20,29-33H,3-4,6-7,10-12,15-16,21-25H2,1-2H3;1H/q+1;/p-1/t30-,31+,32?,33?,35?;.
What are the key properties of [(1R,5S)-8-methyl-8-[(4-pentylphenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl] 2-cyclohexyl-2-phenylacetate bromide?
[(1R,5S)-8-methyl-8-[(4-pentylphenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl] 2-cyclohexyl-2-phenylacetate bromide has a molecular weight of 582.67 g/mol, XLogP of 4.97, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-8-methyl-8-[(4-pentylphenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl] 2-cyclohexyl-2-phenylacetate bromide is sourced from PubChem (CID 71301075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).