dicyclohexyl(diethyl)azanium;methanesulfonate

C17H35NO3S — CID 87092687

IUPACdicyclohexyl(diethyl)azanium;methanesulfonate
SMILESCC[N+](CC)(C1CCCCC1)C1CCCCC1.CS(=O)(=O)[O-]
InChIInChI=1S/C16H32N.CH4O3S/c1-3-17(4-2,15-11-7-5-8-12-15)16-13-9-6-10-14-16;1-5(2,3)4/h15-16H,3-14H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyMGQAANUVODQBAC-UHFFFAOYSA-M
MW333.54 g/mol
LogP3.67
Rot. Bonds4

About dicyclohexyl(diethyl)azanium;methanesulfonate

dicyclohexyl(diethyl)azanium;methanesulfonate (PubChem CID 87092687) has the molecular formula C17H35NO3S and a molecular weight of 333.54 g/mol. Its IUPAC name is dicyclohexyl(diethyl)azanium;methanesulfonate.

Molecular Properties

Compound Namedicyclohexyl(diethyl)azanium;methanesulfonate
PubChem CID87092687
Molecular FormulaC17H35NO3S
Molecular Weight333.54 g/mol
Exact Mass333.23
IUPAC Namedicyclohexyl(diethyl)azanium;methanesulfonate
SMILESCC[N+](CC)(C1CCCCC1)C1CCCCC1.CS(=O)(=O)[O-]
InChIInChI=1S/C16H32N.CH4O3S/c1-3-17(4-2,15-11-7-5-8-12-15)16-13-9-6-10-14-16;1-5(2,3)4/h15-16H,3-14H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyMGQAANUVODQBAC-UHFFFAOYSA-M
XLogP3.67
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.54
LogP ≤ 53.67
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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Related Compounds

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CID 126960224
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cyclopentyl-diethyl-methylazanium
CID 153152970
cyclohexyl-ethyl-dimethylazanium;hydroxide;hydrate
CID 171472457
N-[(1R,2R)-2-(methanesulfonamido)cyclohexyl]methanesulfonamide
CID 11043842
(3-cyclohexyl-2-methylsulfonylpropyl)cyclohexane
CID 158866728
N-cycloheptylmethanesulfonamide
CID 3113423
N-heptadecyl-N-methylcyclohexanamine oxide
CID 122613241
2-butyl-1-pentylpiperidin-1-ium;methanesulfonate
CID 171570420
1-ethyl-2-propylpiperidin-1-ium;methanesulfonate
CID 171570873
methanesulfonate;1-octyl-2-propylpiperidin-1-ium
CID 171570241
1-ethyl-3-methylpiperidin-1-ium;methanesulfonate
CID 171571134

Frequently Asked Questions

What is the IUPAC name of dicyclohexyl(diethyl)azanium;methanesulfonate?
The IUPAC name of dicyclohexyl(diethyl)azanium;methanesulfonate (CID 87092687) is dicyclohexyl(diethyl)azanium;methanesulfonate.
What is the SMILES notation for dicyclohexyl(diethyl)azanium;methanesulfonate?
The canonical SMILES for dicyclohexyl(diethyl)azanium;methanesulfonate is CC[N+](CC)(C1CCCCC1)C1CCCCC1.CS(=O)(=O)[O-].
What is the InChIKey of dicyclohexyl(diethyl)azanium;methanesulfonate?
The InChIKey is MGQAANUVODQBAC-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H32N.CH4O3S/c1-3-17(4-2,15-11-7-5-8-12-15)16-13-9-6-10-14-16;1-5(2,3)4/h15-16H,3-14H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of dicyclohexyl(diethyl)azanium;methanesulfonate?
dicyclohexyl(diethyl)azanium;methanesulfonate has a molecular weight of 333.54 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dicyclohexyl(diethyl)azanium;methanesulfonate is sourced from PubChem (CID 87092687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).