methanesulfonic acid;1,3,3,5,5-pentamethylcyclohexan-1-amine;hydrate

C12H29NO4S — CID 71558789

IUPACmethanesulfonic acid;1,3,3,5,5-pentamethylcyclohexan-1-amine;hydrate
SMILESCC1(C)CC(C)(C)CC(C)(N)C1.CS(=O)(=O)O.O
InChIInChI=1S/C11H23N.CH4O3S.H2O/c1-9(2)6-10(3,4)8-11(5,12)7-9;1-5(2,3)4;/h6-8,12H2,1-5H3;1H3,(H,2,3,4);1H2
InChIKeyOSOARVJXFANZJZ-UHFFFAOYSA-N
MW283.43 g/mol
LogP1.62
Rot. Bonds

About methanesulfonic acid;1,3,3,5,5-pentamethylcyclohexan-1-amine;hydrate

methanesulfonic acid;1,3,3,5,5-pentamethylcyclohexan-1-amine;hydrate (PubChem CID 71558789) has the molecular formula C12H29NO4S and a molecular weight of 283.43 g/mol. Its IUPAC name is methanesulfonic acid;1,3,3,5,5-pentamethylcyclohexan-1-amine;hydrate.

Molecular Properties

Compound Namemethanesulfonic acid;1,3,3,5,5-pentamethylcyclohexan-1-amine;hydrate
PubChem CID71558789
Molecular FormulaC12H29NO4S
Molecular Weight283.43 g/mol
Exact Mass283.18
IUPAC Namemethanesulfonic acid;1,3,3,5,5-pentamethylcyclohexan-1-amine;hydrate
SMILESCC1(C)CC(C)(C)CC(C)(N)C1.CS(=O)(=O)O.O
InChIInChI=1S/C11H23N.CH4O3S.H2O/c1-9(2)6-10(3,4)8-11(5,12)7-9;1-5(2,3)4;/h6-8,12H2,1-5H3;1H3,(H,2,3,4);1H2
InChIKeyOSOARVJXFANZJZ-UHFFFAOYSA-N
XLogP1.62
TPSA111.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.43
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methanesulfonic acid;1,3,3,5,5-pentamethylcyclohexan-1-amine;hydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;1,3,3,5,5-pentamethylcyclohexan-1-amine;hydrate?
The IUPAC name of methanesulfonic acid;1,3,3,5,5-pentamethylcyclohexan-1-amine;hydrate (CID 71558789) is methanesulfonic acid;1,3,3,5,5-pentamethylcyclohexan-1-amine;hydrate.
What is the SMILES notation for methanesulfonic acid;1,3,3,5,5-pentamethylcyclohexan-1-amine;hydrate?
The canonical SMILES for methanesulfonic acid;1,3,3,5,5-pentamethylcyclohexan-1-amine;hydrate is CC1(C)CC(C)(C)CC(C)(N)C1.CS(=O)(=O)O.O.
What is the InChIKey of methanesulfonic acid;1,3,3,5,5-pentamethylcyclohexan-1-amine;hydrate?
The InChIKey is OSOARVJXFANZJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N.CH4O3S.H2O/c1-9(2)6-10(3,4)8-11(5,12)7-9;1-5(2,3)4;/h6-8,12H2,1-5H3;1H3,(H,2,3,4);1H2.
What are the key properties of methanesulfonic acid;1,3,3,5,5-pentamethylcyclohexan-1-amine;hydrate?
methanesulfonic acid;1,3,3,5,5-pentamethylcyclohexan-1-amine;hydrate has a molecular weight of 283.43 g/mol, XLogP of 1.62, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;1,3,3,5,5-pentamethylcyclohexan-1-amine;hydrate is sourced from PubChem (CID 71558789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).