(3-benzyl-3-methyl-3-azoniabicyclo[3.2.1]octan-8-yl)methyl 2-(3-cyclohexyl-2-hydroxyphenyl)acetate

C30H40NO3+ — CID 87495975

IUPAC(3-benzyl-3-methyl-3-azoniabicyclo[3.2.1]octan-8-yl)methyl 2-(3-cyclohexyl-2-hydroxyphenyl)acetate
SMILESC[N+]1(Cc2ccccc2)CC2CCC(C1)C2COC(=O)Cc1cccc(C2CCCCC2)c1O
InChIInChI=1S/C30H39NO3/c1-31(18-22-9-4-2-5-10-22)19-25-15-16-26(20-31)28(25)21-34-29(32)17-24-13-8-14-27(30(24)33)23-11-6-3-7-12-23/h2,4-5,8-10,13-14,23,25-26,28H,3,6-7,11-12,15-21H2,1H3/p+1
InChIKeyVBPLOPAHQIAQEG-UHFFFAOYSA-O
MW462.65 g/mol
LogP5.83
Rot. Bonds7

About (3-benzyl-3-methyl-3-azoniabicyclo[3.2.1]octan-8-yl)methyl 2-(3-cyclohexyl-2-hydroxyphenyl)acetate

(3-benzyl-3-methyl-3-azoniabicyclo[3.2.1]octan-8-yl)methyl 2-(3-cyclohexyl-2-hydroxyphenyl)acetate (PubChem CID 87495975) has the molecular formula C30H40NO3+ and a molecular weight of 462.65 g/mol. Its IUPAC name is (3-benzyl-3-methyl-3-azoniabicyclo[3.2.1]octan-8-yl)methyl 2-(3-cyclohexyl-2-hydroxyphenyl)acetate.

Molecular Properties

Compound Name(3-benzyl-3-methyl-3-azoniabicyclo[3.2.1]octan-8-yl)methyl 2-(3-cyclohexyl-2-hydroxyphenyl)acetate
PubChem CID87495975
Molecular FormulaC30H40NO3+
Molecular Weight462.65 g/mol
Exact Mass462.30
IUPAC Name(3-benzyl-3-methyl-3-azoniabicyclo[3.2.1]octan-8-yl)methyl 2-(3-cyclohexyl-2-hydroxyphenyl)acetate
SMILESC[N+]1(Cc2ccccc2)CC2CCC(C1)C2COC(=O)Cc1cccc(C2CCCCC2)c1O
InChIInChI=1S/C30H39NO3/c1-31(18-22-9-4-2-5-10-22)19-25-15-16-26(20-31)28(25)21-34-29(32)17-24-13-8-14-27(30(24)33)23-11-6-3-7-12-23/h2,4-5,8-10,13-14,23,25-26,28H,3,6-7,11-12,15-21H2,1H3/p+1
InChIKeyVBPLOPAHQIAQEG-UHFFFAOYSA-O
XLogP5.83
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.65
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-(3-cyclohexyl-2-hydroxyphenyl)acetate
CID 22998337
(3-benzyl-3-methyl-3-azoniabicyclo[3.2.1]octan-8-yl)methyl 2-cyclohexyloxy-2-phenylacetate
CID 87605857
[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-(3-cyclopentyl-2-hydroxyphenyl)acetate bromide
CID 67241606
2-(3-benzyl-2-propan-2-ylimidazol-3-ium-1-yl)ethyl 2-(3-cycloheptyl-2-hydroxyphenyl)acetate
CID 87472160
2-(3-methylimidazol-3-ium-1-yl)ethyl 2-(3-cyclopentyl-2-hydroxyphenyl)acetate
CID 87471730
methyl 2-(2-cyclopentylphenyl)acetate
CID 117047538
(3-benzyl-3-methyl-3-azoniabicyclo[3.1.0]hexan-6-yl)methyl 2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate
CID 25031472
9H-fluoren-9-ylmethyl 2-phenylacetate
CID 90913061
methyl 2-(4-cyclohexylnaphthalen-1-yl)acetate
CID 23346484
1-(2-cyclopentylphenyl)propan-2-one
CID 83832084
2-(2-cyclopentylphenyl)acetamide
CID 68862878
O-[(2-cyclohexylphenyl)methyl]hydroxylamine
CID 117294074

Frequently Asked Questions

What is the IUPAC name of (3-benzyl-3-methyl-3-azoniabicyclo[3.2.1]octan-8-yl)methyl 2-(3-cyclohexyl-2-hydroxyphenyl)acetate?
The IUPAC name of (3-benzyl-3-methyl-3-azoniabicyclo[3.2.1]octan-8-yl)methyl 2-(3-cyclohexyl-2-hydroxyphenyl)acetate (CID 87495975) is (3-benzyl-3-methyl-3-azoniabicyclo[3.2.1]octan-8-yl)methyl 2-(3-cyclohexyl-2-hydroxyphenyl)acetate.
What is the SMILES notation for (3-benzyl-3-methyl-3-azoniabicyclo[3.2.1]octan-8-yl)methyl 2-(3-cyclohexyl-2-hydroxyphenyl)acetate?
The canonical SMILES for (3-benzyl-3-methyl-3-azoniabicyclo[3.2.1]octan-8-yl)methyl 2-(3-cyclohexyl-2-hydroxyphenyl)acetate is C[N+]1(Cc2ccccc2)CC2CCC(C1)C2COC(=O)Cc1cccc(C2CCCCC2)c1O.
What is the InChIKey of (3-benzyl-3-methyl-3-azoniabicyclo[3.2.1]octan-8-yl)methyl 2-(3-cyclohexyl-2-hydroxyphenyl)acetate?
The InChIKey is VBPLOPAHQIAQEG-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H39NO3/c1-31(18-22-9-4-2-5-10-22)19-25-15-16-26(20-31)28(25)21-34-29(32)17-24-13-8-14-27(30(24)33)23-11-6-3-7-12-23/h2,4-5,8-10,13-14,23,25-26,28H,3,6-7,11-12,15-21H2,1H3/p+1.
What are the key properties of (3-benzyl-3-methyl-3-azoniabicyclo[3.2.1]octan-8-yl)methyl 2-(3-cyclohexyl-2-hydroxyphenyl)acetate?
(3-benzyl-3-methyl-3-azoniabicyclo[3.2.1]octan-8-yl)methyl 2-(3-cyclohexyl-2-hydroxyphenyl)acetate has a molecular weight of 462.65 g/mol, XLogP of 5.83, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzyl-3-methyl-3-azoniabicyclo[3.2.1]octan-8-yl)methyl 2-(3-cyclohexyl-2-hydroxyphenyl)acetate is sourced from PubChem (CID 87495975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).