dicyclohexyl(dimethyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid

C18H29F9NO3S+ — CID 87848417

IUPACdicyclohexyl(dimethyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
SMILESC[N+](C)(C1CCCCC1)C1CCCCC1.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H28N.C4HF9O3S/c1-15(2,13-9-5-3-6-10-13)14-11-7-4-8-12-14;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h13-14H,3-12H2,1-2H3;(H,14,15,16)/q+1;
InChIKeyQAUBXHPKGJCMNP-UHFFFAOYSA-N
MW510.48 g/mol
LogP6.03
Rot. Bonds5

About dicyclohexyl(dimethyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid

dicyclohexyl(dimethyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid (PubChem CID 87848417) has the molecular formula C18H29F9NO3S+ and a molecular weight of 510.48 g/mol. Its IUPAC name is dicyclohexyl(dimethyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid.

Molecular Properties

Compound Namedicyclohexyl(dimethyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
PubChem CID87848417
Molecular FormulaC18H29F9NO3S+
Molecular Weight510.48 g/mol
Exact Mass510.17
IUPAC Namedicyclohexyl(dimethyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
SMILESC[N+](C)(C1CCCCC1)C1CCCCC1.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H28N.C4HF9O3S/c1-15(2,13-9-5-3-6-10-13)14-11-7-4-8-12-14;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h13-14H,3-12H2,1-2H3;(H,14,15,16)/q+1;
InChIKeyQAUBXHPKGJCMNP-UHFFFAOYSA-N
XLogP6.03
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.48
LogP ≤ 56.03
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 dicyclohexyl(dimethyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid?
The IUPAC name of dicyclohexyl(dimethyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid (CID 87848417) is dicyclohexyl(dimethyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid.
What is the SMILES notation for dicyclohexyl(dimethyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid?
The canonical SMILES for dicyclohexyl(dimethyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid is C[N+](C)(C1CCCCC1)C1CCCCC1.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of dicyclohexyl(dimethyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid?
The InChIKey is QAUBXHPKGJCMNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N.C4HF9O3S/c1-15(2,13-9-5-3-6-10-13)14-11-7-4-8-12-14;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h13-14H,3-12H2,1-2H3;(H,14,15,16)/q+1;.
What are the key properties of dicyclohexyl(dimethyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid?
dicyclohexyl(dimethyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid has a molecular weight of 510.48 g/mol, XLogP of 6.03, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dicyclohexyl(dimethyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid is sourced from PubChem (CID 87848417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).