(8-propan-2-yl-8-propyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-(2-phenylcyclohexen-1-yl)acetate

C27H40NO2+ — CID 70350868

IUPAC(8-propan-2-yl-8-propyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-(2-phenylcyclohexen-1-yl)acetate
SMILESCCC[N+]1(C(C)C)C2CCC1CC(OC(=O)CC1=C(c3ccccc3)CCCC1)C2
InChIInChI=1S/C27H40NO2/c1-4-16-28(20(2)3)23-14-15-24(28)19-25(18-23)30-27(29)17-22-12-8-9-13-26(22)21-10-6-5-7-11-21/h5-7,10-11,20,23-25H,4,8-9,12-19H2,1-3H3/q+1
InChIKeyPQCHPKHNGYTNJM-UHFFFAOYSA-N
MW410.62 g/mol
LogP6.28
Rot. Bonds7

About (8-propan-2-yl-8-propyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-(2-phenylcyclohexen-1-yl)acetate

(8-propan-2-yl-8-propyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-(2-phenylcyclohexen-1-yl)acetate (PubChem CID 70350868) has the molecular formula C27H40NO2+ and a molecular weight of 410.62 g/mol. Its IUPAC name is (8-propan-2-yl-8-propyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-(2-phenylcyclohexen-1-yl)acetate.

Molecular Properties

Compound Name(8-propan-2-yl-8-propyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-(2-phenylcyclohexen-1-yl)acetate
PubChem CID70350868
Molecular FormulaC27H40NO2+
Molecular Weight410.62 g/mol
Exact Mass410.31
IUPAC Name(8-propan-2-yl-8-propyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-(2-phenylcyclohexen-1-yl)acetate
SMILESCCC[N+]1(C(C)C)C2CCC1CC(OC(=O)CC1=C(c3ccccc3)CCCC1)C2
InChIInChI=1S/C27H40NO2/c1-4-16-28(20(2)3)23-14-15-24(28)19-25(18-23)30-27(29)17-22-12-8-9-13-26(22)21-10-6-5-7-11-21/h5-7,10-11,20,23-25H,4,8-9,12-19H2,1-3H3/q+1
InChIKeyPQCHPKHNGYTNJM-UHFFFAOYSA-N
XLogP6.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.62
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (8-propan-2-yl-8-propyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-(2-phenylcyclohexen-1-yl)acetate with MolForge

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Launch Full Analysis

Related Compounds

(8-ethyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-(2-phenylcyclohexen-1-yl)acetate
CID 70350890
[(1R,5S)-8-propan-2-yl-8-propyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-phenylcyclohexane-1-carboxylate
CID 10481959
[(1R,5S)-8-ethyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-phenylcyclohex-2-ene-1-carboxylate bromide
CID 10004524
[(1R,5S)-8-methyl-8-propyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-phenylcyclohex-2-ene-1-carboxylate
CID 10435870
(8-cyclopropyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-phenylcyclohex-2-ene-1-carboxylate
CID 70350870
[(1R,5S)-8-butyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-phenylcyclohex-2-ene-1-carboxylate iodide
CID 10481402
cyclopropyl 2-phenylacetate
CID 135066962
(8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-phenylcyclohex-2-ene-1-carboxylate bromide
CID 70351100
[(1R,5S)-8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-phenylcyclohex-2-ene-1-carboxylate bromide
CID 11744378
ethyl 2-phenylcyclohexene-1-carboxylate
CID 15667923
1-(2-ethoxy-6-phenyl-3,4-dihydro-2H-pyran-5-yl)-2-methylpropan-1-one
CID 10588393
(8-methyl-8-pentyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-hydroxy-2,2-diphenylacetate
CID 3057552

Frequently Asked Questions

What is the IUPAC name of (8-propan-2-yl-8-propyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-(2-phenylcyclohexen-1-yl)acetate?
The IUPAC name of (8-propan-2-yl-8-propyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-(2-phenylcyclohexen-1-yl)acetate (CID 70350868) is (8-propan-2-yl-8-propyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-(2-phenylcyclohexen-1-yl)acetate.
What is the SMILES notation for (8-propan-2-yl-8-propyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-(2-phenylcyclohexen-1-yl)acetate?
The canonical SMILES for (8-propan-2-yl-8-propyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-(2-phenylcyclohexen-1-yl)acetate is CCC[N+]1(C(C)C)C2CCC1CC(OC(=O)CC1=C(c3ccccc3)CCCC1)C2.
What is the InChIKey of (8-propan-2-yl-8-propyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-(2-phenylcyclohexen-1-yl)acetate?
The InChIKey is PQCHPKHNGYTNJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40NO2/c1-4-16-28(20(2)3)23-14-15-24(28)19-25(18-23)30-27(29)17-22-12-8-9-13-26(22)21-10-6-5-7-11-21/h5-7,10-11,20,23-25H,4,8-9,12-19H2,1-3H3/q+1.
What are the key properties of (8-propan-2-yl-8-propyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-(2-phenylcyclohexen-1-yl)acetate?
(8-propan-2-yl-8-propyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-(2-phenylcyclohexen-1-yl)acetate has a molecular weight of 410.62 g/mol, XLogP of 6.28, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8-propan-2-yl-8-propyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-(2-phenylcyclohexen-1-yl)acetate is sourced from PubChem (CID 70350868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).