dicyclohexyl(diethyl)azanium;ethanesulfonate

C18H37NO3S — CID 87092579

IUPACdicyclohexyl(diethyl)azanium;ethanesulfonate
SMILESCCS(=O)(=O)[O-].CC[N+](CC)(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C16H32N.C2H6O3S/c1-3-17(4-2,15-11-7-5-8-12-15)16-13-9-6-10-14-16;1-2-6(3,4)5/h15-16H,3-14H2,1-2H3;2H2,1H3,(H,3,4,5)/q+1;/p-1
InChIKeyAANYEUTXJCMTDK-UHFFFAOYSA-M
MW347.57 g/mol
LogP4.06
Rot. Bonds5

About dicyclohexyl(diethyl)azanium;ethanesulfonate

dicyclohexyl(diethyl)azanium;ethanesulfonate (PubChem CID 87092579) has the molecular formula C18H37NO3S and a molecular weight of 347.57 g/mol. Its IUPAC name is dicyclohexyl(diethyl)azanium;ethanesulfonate.

Molecular Properties

Compound Namedicyclohexyl(diethyl)azanium;ethanesulfonate
PubChem CID87092579
Molecular FormulaC18H37NO3S
Molecular Weight347.57 g/mol
Exact Mass347.25
IUPAC Namedicyclohexyl(diethyl)azanium;ethanesulfonate
SMILESCCS(=O)(=O)[O-].CC[N+](CC)(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C16H32N.C2H6O3S/c1-3-17(4-2,15-11-7-5-8-12-15)16-13-9-6-10-14-16;1-2-6(3,4)5/h15-16H,3-14H2,1-2H3;2H2,1H3,(H,3,4,5)/q+1;/p-1
InChIKeyAANYEUTXJCMTDK-UHFFFAOYSA-M
XLogP4.06
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.57
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dicyclohexyl(diethyl)azanium;ethanesulfonate?
The IUPAC name of dicyclohexyl(diethyl)azanium;ethanesulfonate (CID 87092579) is dicyclohexyl(diethyl)azanium;ethanesulfonate.
What is the SMILES notation for dicyclohexyl(diethyl)azanium;ethanesulfonate?
The canonical SMILES for dicyclohexyl(diethyl)azanium;ethanesulfonate is CCS(=O)(=O)[O-].CC[N+](CC)(C1CCCCC1)C1CCCCC1.
What is the InChIKey of dicyclohexyl(diethyl)azanium;ethanesulfonate?
The InChIKey is AANYEUTXJCMTDK-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H32N.C2H6O3S/c1-3-17(4-2,15-11-7-5-8-12-15)16-13-9-6-10-14-16;1-2-6(3,4)5/h15-16H,3-14H2,1-2H3;2H2,1H3,(H,3,4,5)/q+1;/p-1.
What are the key properties of dicyclohexyl(diethyl)azanium;ethanesulfonate?
dicyclohexyl(diethyl)azanium;ethanesulfonate has a molecular weight of 347.57 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dicyclohexyl(diethyl)azanium;ethanesulfonate is sourced from PubChem (CID 87092579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).