4-[(3,3,5-trimethylcyclohexyl)amino]butane-1-sulfonic acid

C13H27NO3S — CID 146217764

IUPAC4-[(3,3,5-trimethylcyclohexyl)amino]butane-1-sulfonic acid
SMILESCC1CC(NCCCCS(=O)(=O)O)CC(C)(C)C1
InChIInChI=1S/C13H27NO3S/c1-11-8-12(10-13(2,3)9-11)14-6-4-5-7-18(15,16)17/h11-12,14H,4-10H2,1-3H3,(H,15,16,17)
InChIKeyNGFGPAXGTMZLCF-UHFFFAOYSA-N
MW277.43 g/mol
LogP2.46
Rot. Bonds6

About 4-[(3,3,5-trimethylcyclohexyl)amino]butane-1-sulfonic acid

4-[(3,3,5-trimethylcyclohexyl)amino]butane-1-sulfonic acid (PubChem CID 146217764) has the molecular formula C13H27NO3S and a molecular weight of 277.43 g/mol. Its IUPAC name is 4-[(3,3,5-trimethylcyclohexyl)amino]butane-1-sulfonic acid.

Molecular Properties

Compound Name4-[(3,3,5-trimethylcyclohexyl)amino]butane-1-sulfonic acid
PubChem CID146217764
Molecular FormulaC13H27NO3S
Molecular Weight277.43 g/mol
Exact Mass277.17
IUPAC Name4-[(3,3,5-trimethylcyclohexyl)amino]butane-1-sulfonic acid
SMILESCC1CC(NCCCCS(=O)(=O)O)CC(C)(C)C1
InChIInChI=1S/C13H27NO3S/c1-11-8-12(10-13(2,3)9-11)14-6-4-5-7-18(15,16)17/h11-12,14H,4-10H2,1-3H3,(H,15,16,17)
InChIKeyNGFGPAXGTMZLCF-UHFFFAOYSA-N
XLogP2.46
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.43
LogP ≤ 52.46
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 4-[(3,3,5-trimethylcyclohexyl)amino]butane-1-sulfonic acid?
The IUPAC name of 4-[(3,3,5-trimethylcyclohexyl)amino]butane-1-sulfonic acid (CID 146217764) is 4-[(3,3,5-trimethylcyclohexyl)amino]butane-1-sulfonic acid.
What is the SMILES notation for 4-[(3,3,5-trimethylcyclohexyl)amino]butane-1-sulfonic acid?
The canonical SMILES for 4-[(3,3,5-trimethylcyclohexyl)amino]butane-1-sulfonic acid is CC1CC(NCCCCS(=O)(=O)O)CC(C)(C)C1.
What is the InChIKey of 4-[(3,3,5-trimethylcyclohexyl)amino]butane-1-sulfonic acid?
The InChIKey is NGFGPAXGTMZLCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO3S/c1-11-8-12(10-13(2,3)9-11)14-6-4-5-7-18(15,16)17/h11-12,14H,4-10H2,1-3H3,(H,15,16,17).
What are the key properties of 4-[(3,3,5-trimethylcyclohexyl)amino]butane-1-sulfonic acid?
4-[(3,3,5-trimethylcyclohexyl)amino]butane-1-sulfonic acid has a molecular weight of 277.43 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,3,5-trimethylcyclohexyl)amino]butane-1-sulfonic acid is sourced from PubChem (CID 146217764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).