[(1R,5S)-8-propan-2-yl-8-propyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-phenylcyclohexane-1-carboxylate

C26H40NO2+ — CID 10481959

IUPAC[(1R,5S)-8-propan-2-yl-8-propyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-phenylcyclohexane-1-carboxylate
SMILESCCC[N+]1(C(C)C)[C@@H]2CC[C@H]1CC(OC(=O)C1CCCCC1c1ccccc1)C2
InChIInChI=1S/C26H40NO2/c1-4-16-27(19(2)3)21-14-15-22(27)18-23(17-21)29-26(28)25-13-9-8-12-24(25)20-10-6-5-7-11-20/h5-7,10-11,19,21-25H,4,8-9,12-18H2,1-3H3/q+1/t21-,22+,23?,24?,25?,27?
InChIKeyARTVJDBSNKYRGJ-COBLALJISA-N
MW398.61 g/mol
LogP5.83
Rot. Bonds6

About [(1R,5S)-8-propan-2-yl-8-propyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-phenylcyclohexane-1-carboxylate

[(1R,5S)-8-propan-2-yl-8-propyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-phenylcyclohexane-1-carboxylate (PubChem CID 10481959) has the molecular formula C26H40NO2+ and a molecular weight of 398.61 g/mol. Its IUPAC name is [(1R,5S)-8-propan-2-yl-8-propyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-phenylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[(1R,5S)-8-propan-2-yl-8-propyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-phenylcyclohexane-1-carboxylate
PubChem CID10481959
Molecular FormulaC26H40NO2+
Molecular Weight398.61 g/mol
Exact Mass398.31
IUPAC Name[(1R,5S)-8-propan-2-yl-8-propyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-phenylcyclohexane-1-carboxylate
SMILESCCC[N+]1(C(C)C)[C@@H]2CC[C@H]1CC(OC(=O)C1CCCCC1c1ccccc1)C2
InChIInChI=1S/C26H40NO2/c1-4-16-27(19(2)3)21-14-15-22(27)18-23(17-21)29-26(28)25-13-9-8-12-24(25)20-10-6-5-7-11-20/h5-7,10-11,19,21-25H,4,8-9,12-18H2,1-3H3/q+1/t21-,22+,23?,24?,25?,27?
InChIKeyARTVJDBSNKYRGJ-COBLALJISA-N
XLogP5.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.61
LogP ≤ 55.83
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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Related Compounds

(8-propan-2-yl-8-propyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-(2-phenylcyclohexen-1-yl)acetate
CID 70350868
ethyl (2S)-2-phenylcyclohexane-1-carboxylate
CID 101094608
[(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
2,3-dihydro-1H-inden-2-yl (1R)-2-phenylcyclobutane-1-carboxylate
CID 145368316
[(1R,5S)-8-methyl-8-propyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-phenylcyclohex-2-ene-1-carboxylate
CID 10435870
cis-methyl (1S,2R)-2-phenylcyclobutane-1-carboxylate
CID 99991979
1-(2-phenylcyclohexyl)but-2-yn-1-one
CID 170051138
(8-cyclopropyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-phenylcyclohex-2-ene-1-carboxylate
CID 70350870
(4-ethylphenyl)-(2-phenylcyclohexyl)methanone
CID 144802014
[(1R,5S)-8-butyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-phenylcyclohex-2-ene-1-carboxylate iodide
CID 10481402
[2-(dimethylamino)-3-phenylcyclohexyl] 2-(dimethylamino)-3-phenylcyclohexane-1-carboxylate
CID 141407243
phenyl 2-phenylcyclobutane-1-carboxylate
CID 143786245

Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-8-propan-2-yl-8-propyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-phenylcyclohexane-1-carboxylate?
The IUPAC name of [(1R,5S)-8-propan-2-yl-8-propyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-phenylcyclohexane-1-carboxylate (CID 10481959) is [(1R,5S)-8-propan-2-yl-8-propyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-phenylcyclohexane-1-carboxylate.
What is the SMILES notation for [(1R,5S)-8-propan-2-yl-8-propyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-phenylcyclohexane-1-carboxylate?
The canonical SMILES for [(1R,5S)-8-propan-2-yl-8-propyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-phenylcyclohexane-1-carboxylate is CCC[N+]1(C(C)C)[C@@H]2CC[C@H]1CC(OC(=O)C1CCCCC1c1ccccc1)C2.
What is the InChIKey of [(1R,5S)-8-propan-2-yl-8-propyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-phenylcyclohexane-1-carboxylate?
The InChIKey is ARTVJDBSNKYRGJ-COBLALJISA-N. The full InChI is InChI=1S/C26H40NO2/c1-4-16-27(19(2)3)21-14-15-22(27)18-23(17-21)29-26(28)25-13-9-8-12-24(25)20-10-6-5-7-11-20/h5-7,10-11,19,21-25H,4,8-9,12-18H2,1-3H3/q+1/t21-,22+,23?,24?,25?,27?.
What are the key properties of [(1R,5S)-8-propan-2-yl-8-propyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-phenylcyclohexane-1-carboxylate?
[(1R,5S)-8-propan-2-yl-8-propyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-phenylcyclohexane-1-carboxylate has a molecular weight of 398.61 g/mol, XLogP of 5.83, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-8-propan-2-yl-8-propyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-phenylcyclohexane-1-carboxylate is sourced from PubChem (CID 10481959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).