[(1S,2S)-2-(3,4-dichlorobenzoyl)oxycyclohexyl]methyl-dimethylazanium

C16H22Cl2NO2+ — CID 7740425

IUPAC[(1S,2S)-2-(3,4-dichlorobenzoyl)oxycyclohexyl]methyl-dimethylazanium
SMILESC[NH+](C)C[C@@H]1CCCC[C@@H]1OC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H21Cl2NO2/c1-19(2)10-12-5-3-4-6-15(12)21-16(20)11-7-8-13(17)14(18)9-11/h7-9,12,15H,3-6,10H2,1-2H3/p+1/t12-,15-/m0/s1
InChIKeySGBSGZQMCOTMLS-WFASDCNBSA-O
MW331.26 g/mol
LogP2.85
Rot. Bonds4

About [(1S,2S)-2-(3,4-dichlorobenzoyl)oxycyclohexyl]methyl-dimethylazanium

[(1S,2S)-2-(3,4-dichlorobenzoyl)oxycyclohexyl]methyl-dimethylazanium (PubChem CID 7740425) has the molecular formula C16H22Cl2NO2+ and a molecular weight of 331.26 g/mol. Its IUPAC name is [(1S,2S)-2-(3,4-dichlorobenzoyl)oxycyclohexyl]methyl-dimethylazanium.

Molecular Properties

Compound Name[(1S,2S)-2-(3,4-dichlorobenzoyl)oxycyclohexyl]methyl-dimethylazanium
PubChem CID7740425
Molecular FormulaC16H22Cl2NO2+
Molecular Weight331.26 g/mol
Exact Mass330.10
IUPAC Name[(1S,2S)-2-(3,4-dichlorobenzoyl)oxycyclohexyl]methyl-dimethylazanium
SMILESC[NH+](C)C[C@@H]1CCCC[C@@H]1OC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H21Cl2NO2/c1-19(2)10-12-5-3-4-6-15(12)21-16(20)11-7-8-13(17)14(18)9-11/h7-9,12,15H,3-6,10H2,1-2H3/p+1/t12-,15-/m0/s1
InChIKeySGBSGZQMCOTMLS-WFASDCNBSA-O
XLogP2.85
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.26
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-(3,4-dichlorobenzoyl)oxycyclohexyl]methyl-dimethylazanium?
The IUPAC name of [(1S,2S)-2-(3,4-dichlorobenzoyl)oxycyclohexyl]methyl-dimethylazanium (CID 7740425) is [(1S,2S)-2-(3,4-dichlorobenzoyl)oxycyclohexyl]methyl-dimethylazanium.
What is the SMILES notation for [(1S,2S)-2-(3,4-dichlorobenzoyl)oxycyclohexyl]methyl-dimethylazanium?
The canonical SMILES for [(1S,2S)-2-(3,4-dichlorobenzoyl)oxycyclohexyl]methyl-dimethylazanium is C[NH+](C)C[C@@H]1CCCC[C@@H]1OC(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of [(1S,2S)-2-(3,4-dichlorobenzoyl)oxycyclohexyl]methyl-dimethylazanium?
The InChIKey is SGBSGZQMCOTMLS-WFASDCNBSA-O. The full InChI is InChI=1S/C16H21Cl2NO2/c1-19(2)10-12-5-3-4-6-15(12)21-16(20)11-7-8-13(17)14(18)9-11/h7-9,12,15H,3-6,10H2,1-2H3/p+1/t12-,15-/m0/s1.
What are the key properties of [(1S,2S)-2-(3,4-dichlorobenzoyl)oxycyclohexyl]methyl-dimethylazanium?
[(1S,2S)-2-(3,4-dichlorobenzoyl)oxycyclohexyl]methyl-dimethylazanium has a molecular weight of 331.26 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-(3,4-dichlorobenzoyl)oxycyclohexyl]methyl-dimethylazanium is sourced from PubChem (CID 7740425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).