ethyl-methyl-di(propan-2-yl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C13H22F9NO3S — CID 21079908

IUPACethyl-methyl-di(propan-2-yl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCC[N+](C)(C(C)C)C(C)C.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H22N.C4HF9O3S/c1-7-10(6,8(2)3)9(4)5;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h8-9H,7H2,1-6H3;(H,14,15,16)/q+1;/p-1
InChIKeyNAJDNASIRSGWRI-UHFFFAOYSA-M
MW443.37 g/mol
LogP4.23
Rot. Bonds6

About ethyl-methyl-di(propan-2-yl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

ethyl-methyl-di(propan-2-yl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 21079908) has the molecular formula C13H22F9NO3S and a molecular weight of 443.37 g/mol. Its IUPAC name is ethyl-methyl-di(propan-2-yl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Nameethyl-methyl-di(propan-2-yl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID21079908
Molecular FormulaC13H22F9NO3S
Molecular Weight443.37 g/mol
Exact Mass443.12
IUPAC Nameethyl-methyl-di(propan-2-yl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCC[N+](C)(C(C)C)C(C)C.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H22N.C4HF9O3S/c1-7-10(6,8(2)3)9(4)5;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h8-9H,7H2,1-6H3;(H,14,15,16)/q+1;/p-1
InChIKeyNAJDNASIRSGWRI-UHFFFAOYSA-M
XLogP4.23
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.37
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 ethyl-methyl-di(propan-2-yl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of ethyl-methyl-di(propan-2-yl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 21079908) is ethyl-methyl-di(propan-2-yl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for ethyl-methyl-di(propan-2-yl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for ethyl-methyl-di(propan-2-yl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is CC[N+](C)(C(C)C)C(C)C.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of ethyl-methyl-di(propan-2-yl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is NAJDNASIRSGWRI-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H22N.C4HF9O3S/c1-7-10(6,8(2)3)9(4)5;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h8-9H,7H2,1-6H3;(H,14,15,16)/q+1;/p-1.
What are the key properties of ethyl-methyl-di(propan-2-yl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
ethyl-methyl-di(propan-2-yl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 443.37 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-methyl-di(propan-2-yl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 21079908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).