cyclohexyl-diethyl-methylazanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid

C19H25F17NO3S+ — CID 87082681

IUPACcyclohexyl-diethyl-methylazanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid
SMILESCC[N+](C)(CC)C1CCCCC1.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H24N.C8HF17O3S/c1-4-12(3,5-2)11-9-7-6-8-10-11;9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h11H,4-10H2,1-3H3;(H,26,27,28)/q+1;
InChIKeyOHKYYRFLLTYYMQ-UHFFFAOYSA-N
MW670.45 g/mol
LogP7.65
Rot. Bonds10

About cyclohexyl-diethyl-methylazanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid

cyclohexyl-diethyl-methylazanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid (PubChem CID 87082681) has the molecular formula C19H25F17NO3S+ and a molecular weight of 670.45 g/mol. Its IUPAC name is cyclohexyl-diethyl-methylazanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid.

Molecular Properties

Compound Namecyclohexyl-diethyl-methylazanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid
PubChem CID87082681
Molecular FormulaC19H25F17NO3S+
Molecular Weight670.45 g/mol
Exact Mass670.13
IUPAC Namecyclohexyl-diethyl-methylazanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid
SMILESCC[N+](C)(CC)C1CCCCC1.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H24N.C8HF17O3S/c1-4-12(3,5-2)11-9-7-6-8-10-11;9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h11H,4-10H2,1-3H3;(H,26,27,28)/q+1;
InChIKeyOHKYYRFLLTYYMQ-UHFFFAOYSA-N
XLogP7.65
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.45
LogP ≤ 57.65
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;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid?
The IUPAC name of cyclohexyl-diethyl-methylazanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid (CID 87082681) is cyclohexyl-diethyl-methylazanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid.
What is the SMILES notation for cyclohexyl-diethyl-methylazanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid?
The canonical SMILES for cyclohexyl-diethyl-methylazanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-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)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of cyclohexyl-diethyl-methylazanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid?
The InChIKey is OHKYYRFLLTYYMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24N.C8HF17O3S/c1-4-12(3,5-2)11-9-7-6-8-10-11;9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h11H,4-10H2,1-3H3;(H,26,27,28)/q+1;.
What are the key properties of cyclohexyl-diethyl-methylazanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid?
cyclohexyl-diethyl-methylazanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid has a molecular weight of 670.45 g/mol, XLogP of 7.65, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-diethyl-methylazanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid is sourced from PubChem (CID 87082681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).