[(1R,5S)-8-butyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-phenylcyclohex-2-ene-1-carboxylate iodide

C25H36INO2 — CID 10481402

IUPAC[(1R,5S)-8-butyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-phenylcyclohex-2-ene-1-carboxylate iodide
SMILESCCCC[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)C1CCCC=C1c1ccccc1)C2.[I-]
InChIInChI=1S/C25H36NO2.HI/c1-3-4-16-26(2)20-14-15-21(26)18-22(17-20)28-25(27)24-13-9-8-12-23(24)19-10-6-5-7-11-19;/h5-7,10-12,20-22,24H,3-4,8-9,13-18H2,1-2H3;1H/q+1;/p-1/t20-,21+,22?,24?,26?;
InChIKeyDJEMQYYXAUKHCS-HYDGRJICSA-M
MW509.47 g/mol
LogP2.36
Rot. Bonds6

About [(1R,5S)-8-butyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-phenylcyclohex-2-ene-1-carboxylate iodide

[(1R,5S)-8-butyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-phenylcyclohex-2-ene-1-carboxylate iodide (PubChem CID 10481402) has the molecular formula C25H36INO2 and a molecular weight of 509.47 g/mol. Its IUPAC name is [(1R,5S)-8-butyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-phenylcyclohex-2-ene-1-carboxylate iodide.

Molecular Properties

Compound Name[(1R,5S)-8-butyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-phenylcyclohex-2-ene-1-carboxylate iodide
PubChem CID10481402
Molecular FormulaC25H36INO2
Molecular Weight509.47 g/mol
Exact Mass509.18
IUPAC Name[(1R,5S)-8-butyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-phenylcyclohex-2-ene-1-carboxylate iodide
SMILESCCCC[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)C1CCCC=C1c1ccccc1)C2.[I-]
InChIInChI=1S/C25H36NO2.HI/c1-3-4-16-26(2)20-14-15-21(26)18-22(17-20)28-25(27)24-13-9-8-12-23(24)19-10-6-5-7-11-19;/h5-7,10-12,20-22,24H,3-4,8-9,13-18H2,1-2H3;1H/q+1;/p-1/t20-,21+,22?,24?,26?;
InChIKeyDJEMQYYXAUKHCS-HYDGRJICSA-M
XLogP2.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.47
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(1R,5S)-8-methyl-8-propyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-phenylcyclohex-2-ene-1-carboxylate
CID 10435870
(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
(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-ethyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-phenylcyclohex-2-ene-1-carboxylate bromide
CID 10004524
[(1S,5R)-8-propyl-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylcyclohex-2-ene-1-carboxylate
CID 10066671
(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
(8-methyl-8-pentyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-hydroxy-2,2-diphenylacetate
CID 3057552
cyclopentyl (3S)-1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-3-carboxylate
CID 97302045
[(1S,5R)-8-[(4-butylphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate
CID 24847381
[(1S,2R,4R,5R)-9-butyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate
CID 51026545

Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-8-butyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-phenylcyclohex-2-ene-1-carboxylate iodide?
The IUPAC name of [(1R,5S)-8-butyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-phenylcyclohex-2-ene-1-carboxylate iodide (CID 10481402) is [(1R,5S)-8-butyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-phenylcyclohex-2-ene-1-carboxylate iodide.
What is the SMILES notation for [(1R,5S)-8-butyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-phenylcyclohex-2-ene-1-carboxylate iodide?
The canonical SMILES for [(1R,5S)-8-butyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-phenylcyclohex-2-ene-1-carboxylate iodide is CCCC[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)C1CCCC=C1c1ccccc1)C2.[I-].
What is the InChIKey of [(1R,5S)-8-butyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-phenylcyclohex-2-ene-1-carboxylate iodide?
The InChIKey is DJEMQYYXAUKHCS-HYDGRJICSA-M. The full InChI is InChI=1S/C25H36NO2.HI/c1-3-4-16-26(2)20-14-15-21(26)18-22(17-20)28-25(27)24-13-9-8-12-23(24)19-10-6-5-7-11-19;/h5-7,10-12,20-22,24H,3-4,8-9,13-18H2,1-2H3;1H/q+1;/p-1/t20-,21+,22?,24?,26?;.
What are the key properties of [(1R,5S)-8-butyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-phenylcyclohex-2-ene-1-carboxylate iodide?
[(1R,5S)-8-butyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-phenylcyclohex-2-ene-1-carboxylate iodide has a molecular weight of 509.47 g/mol, XLogP of 2.36, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-8-butyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-phenylcyclohex-2-ene-1-carboxylate iodide is sourced from PubChem (CID 10481402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).