2-(dicyclohexylamino)ethanesulfonate

C14H26NO3S- — CID 153294170

IUPAC2-(dicyclohexylamino)ethanesulfonate
SMILESO=S(=O)([O-])CCN(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C14H27NO3S/c16-19(17,18)12-11-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h13-14H,1-12H2,(H,16,17,18)/p-1
InChIKeyCZOFQNALQCBJJE-UHFFFAOYSA-M
MW288.43 g/mol
LogP2.50
Rot. Bonds5

About 2-(dicyclohexylamino)ethanesulfonate

2-(dicyclohexylamino)ethanesulfonate (PubChem CID 153294170) has the molecular formula C14H26NO3S- and a molecular weight of 288.43 g/mol. Its IUPAC name is 2-(dicyclohexylamino)ethanesulfonate.

Molecular Properties

Compound Name2-(dicyclohexylamino)ethanesulfonate
PubChem CID153294170
Molecular FormulaC14H26NO3S-
Molecular Weight288.43 g/mol
Exact Mass288.16
IUPAC Name2-(dicyclohexylamino)ethanesulfonate
SMILESO=S(=O)([O-])CCN(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C14H27NO3S/c16-19(17,18)12-11-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h13-14H,1-12H2,(H,16,17,18)/p-1
InChIKeyCZOFQNALQCBJJE-UHFFFAOYSA-M
XLogP2.50
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[cyclohexyl(methyl)amino]propane-1-sulfonate
CID 153294171
N-(2-chloroethyl)-N-cyclobutylcycloheptanamine
CID 102861307
zinc bis(3-(dicyclohexylamino)propanoate)
CID 70302332
N'-cyclohexyl-N'-cyclopropylpropane-1,3-diamine
CID 43137536
2-(dicyclohexylamino)ethyl dihydrogen phosphate
CID 90860434
N'-cyclobutyl-N'-cyclopentylpropane-1,3-diamine
CID 102874978
N-(6-chlorohexyl)-N-cyclohexylcyclohexanamine
CID 63446738
N-cyclohexyl-N-hexadecylcyclohexanamine
CID 20533826
N-cyclohexyl-N-octadecylcyclohexanamine
CID 154102011
N',N'-dicyclopentylethane-1,2-diamine
CID 20816831
2-(cyclooctylamino)ethanesulfonate
CID 153294230
N-cyclobutyl-N-(3-cyclopentylpropyl)cyclopentanamine
CID 175422584

Frequently Asked Questions

What is the IUPAC name of 2-(dicyclohexylamino)ethanesulfonate?
The IUPAC name of 2-(dicyclohexylamino)ethanesulfonate (CID 153294170) is 2-(dicyclohexylamino)ethanesulfonate.
What is the SMILES notation for 2-(dicyclohexylamino)ethanesulfonate?
The canonical SMILES for 2-(dicyclohexylamino)ethanesulfonate is O=S(=O)([O-])CCN(C1CCCCC1)C1CCCCC1.
What is the InChIKey of 2-(dicyclohexylamino)ethanesulfonate?
The InChIKey is CZOFQNALQCBJJE-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H27NO3S/c16-19(17,18)12-11-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h13-14H,1-12H2,(H,16,17,18)/p-1.
What are the key properties of 2-(dicyclohexylamino)ethanesulfonate?
2-(dicyclohexylamino)ethanesulfonate has a molecular weight of 288.43 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dicyclohexylamino)ethanesulfonate is sourced from PubChem (CID 153294170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).