dicyclohexyl(diethyl)azanium;propane-1-sulfonate

C19H39NO3S — CID 87093000

IUPACdicyclohexyl(diethyl)azanium;propane-1-sulfonate
SMILESCCCS(=O)(=O)[O-].CC[N+](CC)(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C16H32N.C3H8O3S/c1-3-17(4-2,15-11-7-5-8-12-15)16-13-9-6-10-14-16;1-2-3-7(4,5)6/h15-16H,3-14H2,1-2H3;2-3H2,1H3,(H,4,5,6)/q+1;/p-1
InChIKeyRCAMDYNTODIHPF-UHFFFAOYSA-M
MW361.59 g/mol
LogP4.45
Rot. Bonds6

About dicyclohexyl(diethyl)azanium;propane-1-sulfonate

dicyclohexyl(diethyl)azanium;propane-1-sulfonate (PubChem CID 87093000) has the molecular formula C19H39NO3S and a molecular weight of 361.59 g/mol. Its IUPAC name is dicyclohexyl(diethyl)azanium;propane-1-sulfonate.

Molecular Properties

Compound Namedicyclohexyl(diethyl)azanium;propane-1-sulfonate
PubChem CID87093000
Molecular FormulaC19H39NO3S
Molecular Weight361.59 g/mol
Exact Mass361.27
IUPAC Namedicyclohexyl(diethyl)azanium;propane-1-sulfonate
SMILESCCCS(=O)(=O)[O-].CC[N+](CC)(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C16H32N.C3H8O3S/c1-3-17(4-2,15-11-7-5-8-12-15)16-13-9-6-10-14-16;1-2-3-7(4,5)6/h15-16H,3-14H2,1-2H3;2-3H2,1H3,(H,4,5,6)/q+1;/p-1
InChIKeyRCAMDYNTODIHPF-UHFFFAOYSA-M
XLogP4.45
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.59
LogP ≤ 54.45
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;propane-1-sulfonate?
The IUPAC name of dicyclohexyl(diethyl)azanium;propane-1-sulfonate (CID 87093000) is dicyclohexyl(diethyl)azanium;propane-1-sulfonate.
What is the SMILES notation for dicyclohexyl(diethyl)azanium;propane-1-sulfonate?
The canonical SMILES for dicyclohexyl(diethyl)azanium;propane-1-sulfonate is CCCS(=O)(=O)[O-].CC[N+](CC)(C1CCCCC1)C1CCCCC1.
What is the InChIKey of dicyclohexyl(diethyl)azanium;propane-1-sulfonate?
The InChIKey is RCAMDYNTODIHPF-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H32N.C3H8O3S/c1-3-17(4-2,15-11-7-5-8-12-15)16-13-9-6-10-14-16;1-2-3-7(4,5)6/h15-16H,3-14H2,1-2H3;2-3H2,1H3,(H,4,5,6)/q+1;/p-1.
What are the key properties of dicyclohexyl(diethyl)azanium;propane-1-sulfonate?
dicyclohexyl(diethyl)azanium;propane-1-sulfonate has a molecular weight of 361.59 g/mol, XLogP of 4.45, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dicyclohexyl(diethyl)azanium;propane-1-sulfonate is sourced from PubChem (CID 87093000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).