3-[(3,3,5-trimethylcyclohexyl)amino]propane-1-sulfonic acid

C12H25NO3S — CID 11459723

IUPAC3-[(3,3,5-trimethylcyclohexyl)amino]propane-1-sulfonic acid
SMILESCC1CC(NCCCS(=O)(=O)O)CC(C)(C)C1
InChIInChI=1S/C12H25NO3S/c1-10-7-11(9-12(2,3)8-10)13-5-4-6-17(14,15)16/h10-11,13H,4-9H2,1-3H3,(H,14,15,16)
InChIKeyYTGAYYCRZJQJNU-UHFFFAOYSA-N
MW263.40 g/mol
LogP2.07
Rot. Bonds5

About 3-[(3,3,5-trimethylcyclohexyl)amino]propane-1-sulfonic acid

3-[(3,3,5-trimethylcyclohexyl)amino]propane-1-sulfonic acid (PubChem CID 11459723) has the molecular formula C12H25NO3S and a molecular weight of 263.40 g/mol. Its IUPAC name is 3-[(3,3,5-trimethylcyclohexyl)amino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[(3,3,5-trimethylcyclohexyl)amino]propane-1-sulfonic acid
PubChem CID11459723
Molecular FormulaC12H25NO3S
Molecular Weight263.40 g/mol
Exact Mass263.16
IUPAC Name3-[(3,3,5-trimethylcyclohexyl)amino]propane-1-sulfonic acid
SMILESCC1CC(NCCCS(=O)(=O)O)CC(C)(C)C1
InChIInChI=1S/C12H25NO3S/c1-10-7-11(9-12(2,3)8-10)13-5-4-6-17(14,15)16/h10-11,13H,4-9H2,1-3H3,(H,14,15,16)
InChIKeyYTGAYYCRZJQJNU-UHFFFAOYSA-N
XLogP2.07
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.40
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,3,5-trimethylcyclohexyl)amino]propane-1-sulfonic acid?
The IUPAC name of 3-[(3,3,5-trimethylcyclohexyl)amino]propane-1-sulfonic acid (CID 11459723) is 3-[(3,3,5-trimethylcyclohexyl)amino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[(3,3,5-trimethylcyclohexyl)amino]propane-1-sulfonic acid?
The canonical SMILES for 3-[(3,3,5-trimethylcyclohexyl)amino]propane-1-sulfonic acid is CC1CC(NCCCS(=O)(=O)O)CC(C)(C)C1.
What is the InChIKey of 3-[(3,3,5-trimethylcyclohexyl)amino]propane-1-sulfonic acid?
The InChIKey is YTGAYYCRZJQJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO3S/c1-10-7-11(9-12(2,3)8-10)13-5-4-6-17(14,15)16/h10-11,13H,4-9H2,1-3H3,(H,14,15,16).
What are the key properties of 3-[(3,3,5-trimethylcyclohexyl)amino]propane-1-sulfonic acid?
3-[(3,3,5-trimethylcyclohexyl)amino]propane-1-sulfonic acid has a molecular weight of 263.40 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,3,5-trimethylcyclohexyl)amino]propane-1-sulfonic acid is sourced from PubChem (CID 11459723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).