1-ethyl-3,3,5,5-tetramethylcyclohexan-1-amine;methanesulfonic acid

C13H29NO3S — CID 87177693

IUPAC1-ethyl-3,3,5,5-tetramethylcyclohexan-1-amine;methanesulfonic acid
SMILESCCC1(N)CC(C)(C)CC(C)(C)C1.CS(=O)(=O)O
InChIInChI=1S/C12H25N.CH4O3S/c1-6-12(13)8-10(2,3)7-11(4,5)9-12;1-5(2,3)4/h6-9,13H2,1-5H3;1H3,(H,2,3,4)
InChIKeyHKZJSGBLHLPWSO-UHFFFAOYSA-N
MW279.45 g/mol
LogP2.83
Rot. Bonds1

About 1-ethyl-3,3,5,5-tetramethylcyclohexan-1-amine;methanesulfonic acid

1-ethyl-3,3,5,5-tetramethylcyclohexan-1-amine;methanesulfonic acid (PubChem CID 87177693) has the molecular formula C13H29NO3S and a molecular weight of 279.45 g/mol. Its IUPAC name is 1-ethyl-3,3,5,5-tetramethylcyclohexan-1-amine;methanesulfonic acid.

Molecular Properties

Compound Name1-ethyl-3,3,5,5-tetramethylcyclohexan-1-amine;methanesulfonic acid
PubChem CID87177693
Molecular FormulaC13H29NO3S
Molecular Weight279.45 g/mol
Exact Mass279.19
IUPAC Name1-ethyl-3,3,5,5-tetramethylcyclohexan-1-amine;methanesulfonic acid
SMILESCCC1(N)CC(C)(C)CC(C)(C)C1.CS(=O)(=O)O
InChIInChI=1S/C12H25N.CH4O3S/c1-6-12(13)8-10(2,3)7-11(4,5)9-12;1-5(2,3)4/h6-9,13H2,1-5H3;1H3,(H,2,3,4)
InChIKeyHKZJSGBLHLPWSO-UHFFFAOYSA-N
XLogP2.83
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.45
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 1-ethyl-3,3,5,5-tetramethylcyclohexan-1-amine;methanesulfonic acid?
The IUPAC name of 1-ethyl-3,3,5,5-tetramethylcyclohexan-1-amine;methanesulfonic acid (CID 87177693) is 1-ethyl-3,3,5,5-tetramethylcyclohexan-1-amine;methanesulfonic acid.
What is the SMILES notation for 1-ethyl-3,3,5,5-tetramethylcyclohexan-1-amine;methanesulfonic acid?
The canonical SMILES for 1-ethyl-3,3,5,5-tetramethylcyclohexan-1-amine;methanesulfonic acid is CCC1(N)CC(C)(C)CC(C)(C)C1.CS(=O)(=O)O.
What is the InChIKey of 1-ethyl-3,3,5,5-tetramethylcyclohexan-1-amine;methanesulfonic acid?
The InChIKey is HKZJSGBLHLPWSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N.CH4O3S/c1-6-12(13)8-10(2,3)7-11(4,5)9-12;1-5(2,3)4/h6-9,13H2,1-5H3;1H3,(H,2,3,4).
What are the key properties of 1-ethyl-3,3,5,5-tetramethylcyclohexan-1-amine;methanesulfonic acid?
1-ethyl-3,3,5,5-tetramethylcyclohexan-1-amine;methanesulfonic acid has a molecular weight of 279.45 g/mol, XLogP of 2.83, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3,3,5,5-tetramethylcyclohexan-1-amine;methanesulfonic acid is sourced from PubChem (CID 87177693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).