(8-ethyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-(2-phenylcyclohexen-1-yl)acetate

C24H34NO2+ — CID 70350890

IUPAC(8-ethyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-(2-phenylcyclohexen-1-yl)acetate
SMILESCC[N+]1(C)C2CCC1CC(OC(=O)CC1=C(c3ccccc3)CCCC1)C2
InChIInChI=1S/C24H34NO2/c1-3-25(2)20-13-14-21(25)17-22(16-20)27-24(26)15-19-11-7-8-12-23(19)18-9-5-4-6-10-18/h4-6,9-10,20-22H,3,7-8,11-17H2,1-2H3/q+1
InChIKeyFRGYNGUYUQAHFT-UHFFFAOYSA-N
MW368.54 g/mol
LogP5.11
Rot. Bonds5

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

(8-ethyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-(2-phenylcyclohexen-1-yl)acetate (PubChem CID 70350890) has the molecular formula C24H34NO2+ and a molecular weight of 368.54 g/mol. Its IUPAC name is (8-ethyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-(2-phenylcyclohexen-1-yl)acetate.

Molecular Properties

Compound Name(8-ethyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-(2-phenylcyclohexen-1-yl)acetate
PubChem CID70350890
Molecular FormulaC24H34NO2+
Molecular Weight368.54 g/mol
Exact Mass368.26
IUPAC Name(8-ethyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-(2-phenylcyclohexen-1-yl)acetate
SMILESCC[N+]1(C)C2CCC1CC(OC(=O)CC1=C(c3ccccc3)CCCC1)C2
InChIInChI=1S/C24H34NO2/c1-3-25(2)20-13-14-21(25)17-22(16-20)27-24(26)15-19-11-7-8-12-23(19)18-9-5-4-6-10-18/h4-6,9-10,20-22H,3,7-8,11-17H2,1-2H3/q+1
InChIKeyFRGYNGUYUQAHFT-UHFFFAOYSA-N
XLogP5.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.54
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (8-ethyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-(2-phenylcyclohexen-1-yl)acetate?
The IUPAC name of (8-ethyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-(2-phenylcyclohexen-1-yl)acetate (CID 70350890) is (8-ethyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-(2-phenylcyclohexen-1-yl)acetate.
What is the SMILES notation for (8-ethyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-(2-phenylcyclohexen-1-yl)acetate?
The canonical SMILES for (8-ethyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-(2-phenylcyclohexen-1-yl)acetate is CC[N+]1(C)C2CCC1CC(OC(=O)CC1=C(c3ccccc3)CCCC1)C2.
What is the InChIKey of (8-ethyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-(2-phenylcyclohexen-1-yl)acetate?
The InChIKey is FRGYNGUYUQAHFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34NO2/c1-3-25(2)20-13-14-21(25)17-22(16-20)27-24(26)15-19-11-7-8-12-23(19)18-9-5-4-6-10-18/h4-6,9-10,20-22H,3,7-8,11-17H2,1-2H3/q+1.
What are the key properties of (8-ethyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-(2-phenylcyclohexen-1-yl)acetate?
(8-ethyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-(2-phenylcyclohexen-1-yl)acetate has a molecular weight of 368.54 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8-ethyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-(2-phenylcyclohexen-1-yl)acetate is sourced from PubChem (CID 70350890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).