trimethyl-[3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonylamino)propyl]azanium chloride

C12H20ClF9N2O2S — CID 159840971

IUPACtrimethyl-[3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonylamino)propyl]azanium chloride
SMILESC[N+](C)(C)CCCNS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Cl-]
InChIInChI=1S/C12H20F9N2O2S.ClH/c1-23(2,3)7-4-6-22-26(24,25)8-5-9(13,14)10(15,16)11(17,18)12(19,20)21;/h22H,4-8H2,1-3H3;1H/q+1;/p-1
InChIKeyIPZFWZKNDRWFFW-UHFFFAOYSA-M
MW462.81 g/mol
LogP-0.14
Rot. Bonds10

About trimethyl-[3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonylamino)propyl]azanium chloride

trimethyl-[3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonylamino)propyl]azanium chloride (PubChem CID 159840971) has the molecular formula C12H20ClF9N2O2S and a molecular weight of 462.81 g/mol. Its IUPAC name is trimethyl-[3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonylamino)propyl]azanium chloride.

Molecular Properties

Compound Nametrimethyl-[3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonylamino)propyl]azanium chloride
PubChem CID159840971
Molecular FormulaC12H20ClF9N2O2S
Molecular Weight462.81 g/mol
Exact Mass462.08
IUPAC Nametrimethyl-[3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonylamino)propyl]azanium chloride
SMILESC[N+](C)(C)CCCNS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Cl-]
InChIInChI=1S/C12H20F9N2O2S.ClH/c1-23(2,3)7-4-6-22-26(24,25)8-5-9(13,14)10(15,16)11(17,18)12(19,20)21;/h22H,4-8H2,1-3H3;1H/q+1;/p-1
InChIKeyIPZFWZKNDRWFFW-UHFFFAOYSA-M
XLogP-0.14
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.81
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trimethyl-[3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonylamino)propyl]azanium chloride?
The IUPAC name of trimethyl-[3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonylamino)propyl]azanium chloride (CID 159840971) is trimethyl-[3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonylamino)propyl]azanium chloride.
What is the SMILES notation for trimethyl-[3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonylamino)propyl]azanium chloride?
The canonical SMILES for trimethyl-[3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonylamino)propyl]azanium chloride is C[N+](C)(C)CCCNS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Cl-].
What is the InChIKey of trimethyl-[3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonylamino)propyl]azanium chloride?
The InChIKey is IPZFWZKNDRWFFW-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H20F9N2O2S.ClH/c1-23(2,3)7-4-6-22-26(24,25)8-5-9(13,14)10(15,16)11(17,18)12(19,20)21;/h22H,4-8H2,1-3H3;1H/q+1;/p-1.
What are the key properties of trimethyl-[3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonylamino)propyl]azanium chloride?
trimethyl-[3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonylamino)propyl]azanium chloride has a molecular weight of 462.81 g/mol, XLogP of -0.14, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonylamino)propyl]azanium chloride is sourced from PubChem (CID 159840971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).