cyclohexyl-diethyl-methylazanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid

C15H25F9NO3S+ — CID 87670450

IUPACcyclohexyl-diethyl-methylazanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
SMILESCC[N+](C)(CC)C1CCCCC1.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H24N.C4HF9O3S/c1-4-12(3,5-2)11-9-7-6-8-10-11;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h11H,4-10H2,1-3H3;(H,14,15,16)/q+1;
InChIKeyCNQDQSYBIXCXKP-UHFFFAOYSA-N
MW470.42 g/mol
LogP5.11
Rot. Bonds6

About cyclohexyl-diethyl-methylazanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid

cyclohexyl-diethyl-methylazanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid (PubChem CID 87670450) has the molecular formula C15H25F9NO3S+ and a molecular weight of 470.42 g/mol. Its IUPAC name is cyclohexyl-diethyl-methylazanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid.

Molecular Properties

Compound Namecyclohexyl-diethyl-methylazanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
PubChem CID87670450
Molecular FormulaC15H25F9NO3S+
Molecular Weight470.42 g/mol
Exact Mass470.14
IUPAC Namecyclohexyl-diethyl-methylazanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
SMILESCC[N+](C)(CC)C1CCCCC1.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H24N.C4HF9O3S/c1-4-12(3,5-2)11-9-7-6-8-10-11;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h11H,4-10H2,1-3H3;(H,14,15,16)/q+1;
InChIKeyCNQDQSYBIXCXKP-UHFFFAOYSA-N
XLogP5.11
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.42
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', '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 cyclohexyl-diethyl-methylazanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid?
The IUPAC name of cyclohexyl-diethyl-methylazanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid (CID 87670450) is cyclohexyl-diethyl-methylazanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid.
What is the SMILES notation for cyclohexyl-diethyl-methylazanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid?
The canonical SMILES for cyclohexyl-diethyl-methylazanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid is CC[N+](C)(CC)C1CCCCC1.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of cyclohexyl-diethyl-methylazanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid?
The InChIKey is CNQDQSYBIXCXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24N.C4HF9O3S/c1-4-12(3,5-2)11-9-7-6-8-10-11;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h11H,4-10H2,1-3H3;(H,14,15,16)/q+1;.
What are the key properties of cyclohexyl-diethyl-methylazanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid?
cyclohexyl-diethyl-methylazanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid has a molecular weight of 470.42 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-diethyl-methylazanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid is sourced from PubChem (CID 87670450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).