benzhydryl [(3R)-1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] carbonate chloride

C27H28ClNO4S — CID 44816486

IUPACbenzhydryl [(3R)-1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] carbonate chloride
SMILESO=C(OC(c1ccccc1)c1ccccc1)O[C@H]1C[N+]2(CC(=O)c3cccs3)CCC1CC2.[Cl-]
InChIInChI=1S/C27H28NO4S.ClH/c29-23(25-12-7-17-33-25)18-28-15-13-20(14-16-28)24(19-28)31-27(30)32-26(21-8-3-1-4-9-21)22-10-5-2-6-11-22;/h1-12,17,20,24,26H,13-16,18-19H2;1H/q+1;/p-1/t20?,24-,28?;/m0./s1
InChIKeyCYZUJRRHZQMYQO-ZCPSHXKASA-M
MW498.04 g/mol
LogP2.49
Rot. Bonds7

About benzhydryl [(3R)-1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] carbonate chloride

benzhydryl [(3R)-1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] carbonate chloride (PubChem CID 44816486) has the molecular formula C27H28ClNO4S and a molecular weight of 498.04 g/mol. Its IUPAC name is benzhydryl [(3R)-1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] carbonate chloride.

Molecular Properties

Compound Namebenzhydryl [(3R)-1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] carbonate chloride
PubChem CID44816486
Molecular FormulaC27H28ClNO4S
Molecular Weight498.04 g/mol
Exact Mass497.14
IUPAC Namebenzhydryl [(3R)-1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] carbonate chloride
SMILESO=C(OC(c1ccccc1)c1ccccc1)O[C@H]1C[N+]2(CC(=O)c3cccs3)CCC1CC2.[Cl-]
InChIInChI=1S/C27H28NO4S.ClH/c29-23(25-12-7-17-33-25)18-28-15-13-20(14-16-28)24(19-28)31-27(30)32-26(21-8-3-1-4-9-21)22-10-5-2-6-11-22;/h1-12,17,20,24,26H,13-16,18-19H2;1H/q+1;/p-1/t20?,24-,28?;/m0./s1
InChIKeyCYZUJRRHZQMYQO-ZCPSHXKASA-M
XLogP2.49
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.04
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis(4-fluorophenyl)methyl [(3R)-1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] carbonate
CID 44816997
9H-fluoren-9-yl [1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] carbonate
CID 75076046
[1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 3-cyclohexyl-2-phenylpropanoate
CID 91286965
[(3R)-1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-3-phenylpropanoate chloride
CID 46841671
[1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3-fluoroanilino)-2-(3-fluorophenyl)acetate
CID 75217995
[phenyl-[4-(trifluoromethyl)phenyl]methyl] 2-[(3R)-1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]acetate
CID 158780962
N-[(4-fluorophenyl)methyl]aniline;[1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] acetate;chloride
CID 87462667
[1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 3-(3-fluorophenyl)-2-(4-fluorophenyl)propanoate
CID 91429609
N-[(4-methylphenyl)methyl]aniline;[1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] acetate;formate
CID 87463017
[(2-fluorophenyl)-(4-fluorophenyl)methyl] N-[1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]carbamate
CID 123574343
[(3R)-1-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-piperidin-1-ylacetate
CID 86688878
[(3R)-1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylacetate
CID 71616195

Frequently Asked Questions

What is the IUPAC name of benzhydryl [(3R)-1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] carbonate chloride?
The IUPAC name of benzhydryl [(3R)-1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] carbonate chloride (CID 44816486) is benzhydryl [(3R)-1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] carbonate chloride.
What is the SMILES notation for benzhydryl [(3R)-1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] carbonate chloride?
The canonical SMILES for benzhydryl [(3R)-1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] carbonate chloride is O=C(OC(c1ccccc1)c1ccccc1)O[C@H]1C[N+]2(CC(=O)c3cccs3)CCC1CC2.[Cl-].
What is the InChIKey of benzhydryl [(3R)-1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] carbonate chloride?
The InChIKey is CYZUJRRHZQMYQO-ZCPSHXKASA-M. The full InChI is InChI=1S/C27H28NO4S.ClH/c29-23(25-12-7-17-33-25)18-28-15-13-20(14-16-28)24(19-28)31-27(30)32-26(21-8-3-1-4-9-21)22-10-5-2-6-11-22;/h1-12,17,20,24,26H,13-16,18-19H2;1H/q+1;/p-1/t20?,24-,28?;/m0./s1.
What are the key properties of benzhydryl [(3R)-1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] carbonate chloride?
benzhydryl [(3R)-1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] carbonate chloride has a molecular weight of 498.04 g/mol, XLogP of 2.49, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl [(3R)-1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] carbonate chloride is sourced from PubChem (CID 44816486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).