cis-(1S,2R)-2-(diethylaminomethyl)cyclohexan-1-ol;methanesulfonic acid

C12H27NO4S — CID 88621074

IUPACcis-(1S,2R)-2-(diethylaminomethyl)cyclohexan-1-ol;methanesulfonic acid
SMILESCCN(CC)C[C@H]1CCCC[C@@H]1O.CS(=O)(=O)O
InChIInChI=1S/C11H23NO.CH4O3S/c1-3-12(4-2)9-10-7-5-6-8-11(10)13;1-5(2,3)4/h10-11,13H,3-9H2,1-2H3;1H3,(H,2,3,4)/t10-,11+;/m1./s1
InChIKeyXOCOIZHRSWZUAI-DHXVBOOMSA-N
MW281.42 g/mol
LogP1.38
Rot. Bonds4

About cis-(1S,2R)-2-(diethylaminomethyl)cyclohexan-1-ol;methanesulfonic acid

cis-(1S,2R)-2-(diethylaminomethyl)cyclohexan-1-ol;methanesulfonic acid (PubChem CID 88621074) has the molecular formula C12H27NO4S and a molecular weight of 281.42 g/mol. Its IUPAC name is cis-(1S,2R)-2-(diethylaminomethyl)cyclohexan-1-ol;methanesulfonic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-(diethylaminomethyl)cyclohexan-1-ol;methanesulfonic acid
PubChem CID88621074
Molecular FormulaC12H27NO4S
Molecular Weight281.42 g/mol
Exact Mass281.17
IUPAC Namecis-(1S,2R)-2-(diethylaminomethyl)cyclohexan-1-ol;methanesulfonic acid
SMILESCCN(CC)C[C@H]1CCCC[C@@H]1O.CS(=O)(=O)O
InChIInChI=1S/C11H23NO.CH4O3S/c1-3-12(4-2)9-10-7-5-6-8-11(10)13;1-5(2,3)4/h10-11,13H,3-9H2,1-2H3;1H3,(H,2,3,4)/t10-,11+;/m1./s1
InChIKeyXOCOIZHRSWZUAI-DHXVBOOMSA-N
XLogP1.38
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-(diethylaminomethyl)cyclohexan-1-ol;methanesulfonic acid?
The IUPAC name of cis-(1S,2R)-2-(diethylaminomethyl)cyclohexan-1-ol;methanesulfonic acid (CID 88621074) is cis-(1S,2R)-2-(diethylaminomethyl)cyclohexan-1-ol;methanesulfonic acid.
What is the SMILES notation for cis-(1S,2R)-2-(diethylaminomethyl)cyclohexan-1-ol;methanesulfonic acid?
The canonical SMILES for cis-(1S,2R)-2-(diethylaminomethyl)cyclohexan-1-ol;methanesulfonic acid is CCN(CC)C[C@H]1CCCC[C@@H]1O.CS(=O)(=O)O.
What is the InChIKey of cis-(1S,2R)-2-(diethylaminomethyl)cyclohexan-1-ol;methanesulfonic acid?
The InChIKey is XOCOIZHRSWZUAI-DHXVBOOMSA-N. The full InChI is InChI=1S/C11H23NO.CH4O3S/c1-3-12(4-2)9-10-7-5-6-8-11(10)13;1-5(2,3)4/h10-11,13H,3-9H2,1-2H3;1H3,(H,2,3,4)/t10-,11+;/m1./s1.
What are the key properties of cis-(1S,2R)-2-(diethylaminomethyl)cyclohexan-1-ol;methanesulfonic acid?
cis-(1S,2R)-2-(diethylaminomethyl)cyclohexan-1-ol;methanesulfonic acid has a molecular weight of 281.42 g/mol, XLogP of 1.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-(diethylaminomethyl)cyclohexan-1-ol;methanesulfonic acid is sourced from PubChem (CID 88621074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).