3-[(4-ethenylcyclohexyl)methyl-dimethylazaniumyl]propane-1-sulfonate

C14H27NO3S — CID 140507750

IUPAC3-[(4-ethenylcyclohexyl)methyl-dimethylazaniumyl]propane-1-sulfonate
SMILESC=CC1CCC(C[N+](C)(C)CCCS(=O)(=O)[O-])CC1
InChIInChI=1S/C14H27NO3S/c1-4-13-6-8-14(9-7-13)12-15(2,3)10-5-11-19(16,17)18/h4,13-14H,1,5-12H2,2-3H3
InChIKeyVSWAEPWNPPAHSN-UHFFFAOYSA-N
MW289.44 g/mol
LogP1.99
Rot. Bonds7

About 3-[(4-ethenylcyclohexyl)methyl-dimethylazaniumyl]propane-1-sulfonate

3-[(4-ethenylcyclohexyl)methyl-dimethylazaniumyl]propane-1-sulfonate (PubChem CID 140507750) has the molecular formula C14H27NO3S and a molecular weight of 289.44 g/mol. Its IUPAC name is 3-[(4-ethenylcyclohexyl)methyl-dimethylazaniumyl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[(4-ethenylcyclohexyl)methyl-dimethylazaniumyl]propane-1-sulfonate
PubChem CID140507750
Molecular FormulaC14H27NO3S
Molecular Weight289.44 g/mol
Exact Mass289.17
IUPAC Name3-[(4-ethenylcyclohexyl)methyl-dimethylazaniumyl]propane-1-sulfonate
SMILESC=CC1CCC(C[N+](C)(C)CCCS(=O)(=O)[O-])CC1
InChIInChI=1S/C14H27NO3S/c1-4-13-6-8-14(9-7-13)12-15(2,3)10-5-11-19(16,17)18/h4,13-14H,1,5-12H2,2-3H3
InChIKeyVSWAEPWNPPAHSN-UHFFFAOYSA-N
XLogP1.99
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.44
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 3-[(4-ethenylcyclohexyl)methyl-dimethylazaniumyl]propane-1-sulfonate?
The IUPAC name of 3-[(4-ethenylcyclohexyl)methyl-dimethylazaniumyl]propane-1-sulfonate (CID 140507750) is 3-[(4-ethenylcyclohexyl)methyl-dimethylazaniumyl]propane-1-sulfonate.
What is the SMILES notation for 3-[(4-ethenylcyclohexyl)methyl-dimethylazaniumyl]propane-1-sulfonate?
The canonical SMILES for 3-[(4-ethenylcyclohexyl)methyl-dimethylazaniumyl]propane-1-sulfonate is C=CC1CCC(C[N+](C)(C)CCCS(=O)(=O)[O-])CC1.
What is the InChIKey of 3-[(4-ethenylcyclohexyl)methyl-dimethylazaniumyl]propane-1-sulfonate?
The InChIKey is VSWAEPWNPPAHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO3S/c1-4-13-6-8-14(9-7-13)12-15(2,3)10-5-11-19(16,17)18/h4,13-14H,1,5-12H2,2-3H3.
What are the key properties of 3-[(4-ethenylcyclohexyl)methyl-dimethylazaniumyl]propane-1-sulfonate?
3-[(4-ethenylcyclohexyl)methyl-dimethylazaniumyl]propane-1-sulfonate has a molecular weight of 289.44 g/mol, XLogP of 1.99, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethenylcyclohexyl)methyl-dimethylazaniumyl]propane-1-sulfonate is sourced from PubChem (CID 140507750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).