cyclohexene-1-sulfonate;tributyl(methyl)azanium

C19H39NO3S — CID 88537193

IUPACcyclohexene-1-sulfonate;tributyl(methyl)azanium
SMILESCCCC[N+](C)(CCCC)CCCC.O=S(=O)([O-])C1=CCCCC1
InChIInChI=1S/C13H30N.C6H10O3S/c1-5-8-11-14(4,12-9-6-2)13-10-7-3;7-10(8,9)6-4-2-1-3-5-6/h5-13H2,1-4H3;4H,1-3,5H2,(H,7,8,9)/q+1;/p-1
InChIKeyCWPWIFQNVJPZSL-UHFFFAOYSA-M
MW361.59 g/mol
LogP4.82
Rot. Bonds10

About cyclohexene-1-sulfonate;tributyl(methyl)azanium

cyclohexene-1-sulfonate;tributyl(methyl)azanium (PubChem CID 88537193) has the molecular formula C19H39NO3S and a molecular weight of 361.59 g/mol. Its IUPAC name is cyclohexene-1-sulfonate;tributyl(methyl)azanium.

Molecular Properties

Compound Namecyclohexene-1-sulfonate;tributyl(methyl)azanium
PubChem CID88537193
Molecular FormulaC19H39NO3S
Molecular Weight361.59 g/mol
Exact Mass361.27
IUPAC Namecyclohexene-1-sulfonate;tributyl(methyl)azanium
SMILESCCCC[N+](C)(CCCC)CCCC.O=S(=O)([O-])C1=CCCCC1
InChIInChI=1S/C13H30N.C6H10O3S/c1-5-8-11-14(4,12-9-6-2)13-10-7-3;7-10(8,9)6-4-2-1-3-5-6/h5-13H2,1-4H3;4H,1-3,5H2,(H,7,8,9)/q+1;/p-1
InChIKeyCWPWIFQNVJPZSL-UHFFFAOYSA-M
XLogP4.82
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.59
LogP ≤ 54.82
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

ethanesulfonate;tributyl(methyl)azanium
CID 127262895
cyclohexene-1-sulfonate;1,1-dimethylpiperidin-1-ium
CID 88537122
methanol;bis(tributyl(methyl)azanium);sulfate
CID 173098043
cyclohexene-1-sulfonate;4-methylmorpholin-4-ium
CID 141286423
bis(decyl-methyl-dioctylazanium);sulfate
CID 175748947
2-aminoethanesulfonate;tributyl(methyl)azanium
CID 127262881
4-chlorobutyl-didodecyl-methylazanium;4-methylbenzenesulfonate
CID 139956376
1-octylcyclohexene
CID 519088
1-pentylcyclododecene
CID 150654776
propane-1-sulfonate;trihexyl(methyl)azanium
CID 87092948
aluminum;tributyl(methyl)azanium;tetrachloride
CID 173050889
dibutyl-methyl-pentylazanium
CID 21452154

Frequently Asked Questions

What is the IUPAC name of cyclohexene-1-sulfonate;tributyl(methyl)azanium?
The IUPAC name of cyclohexene-1-sulfonate;tributyl(methyl)azanium (CID 88537193) is cyclohexene-1-sulfonate;tributyl(methyl)azanium.
What is the SMILES notation for cyclohexene-1-sulfonate;tributyl(methyl)azanium?
The canonical SMILES for cyclohexene-1-sulfonate;tributyl(methyl)azanium is CCCC[N+](C)(CCCC)CCCC.O=S(=O)([O-])C1=CCCCC1.
What is the InChIKey of cyclohexene-1-sulfonate;tributyl(methyl)azanium?
The InChIKey is CWPWIFQNVJPZSL-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H30N.C6H10O3S/c1-5-8-11-14(4,12-9-6-2)13-10-7-3;7-10(8,9)6-4-2-1-3-5-6/h5-13H2,1-4H3;4H,1-3,5H2,(H,7,8,9)/q+1;/p-1.
What are the key properties of cyclohexene-1-sulfonate;tributyl(methyl)azanium?
cyclohexene-1-sulfonate;tributyl(methyl)azanium has a molecular weight of 361.59 g/mol, XLogP of 4.82, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexene-1-sulfonate;tributyl(methyl)azanium is sourced from PubChem (CID 88537193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).