diethyl-hydroxy-[3-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl]azanium

C12H20F9N2O3S+ — CID 162616316

IUPACdiethyl-hydroxy-[3-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl]azanium
SMILESCC[N+](O)(CC)CCCN(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H20F9N2O3S/c1-4-23(24,5-2)8-6-7-22(3)27(25,26)12(20,21)10(15,16)9(13,14)11(17,18)19/h24H,4-8H2,1-3H3/q+1
InChIKeyRHOKBNOKZCFKBR-UHFFFAOYSA-N
MW443.35 g/mol
LogP3.31
Rot. Bonds10

About diethyl-hydroxy-[3-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl]azanium

diethyl-hydroxy-[3-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl]azanium (PubChem CID 162616316) has the molecular formula C12H20F9N2O3S+ and a molecular weight of 443.35 g/mol. Its IUPAC name is diethyl-hydroxy-[3-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl]azanium.

Molecular Properties

Compound Namediethyl-hydroxy-[3-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl]azanium
PubChem CID162616316
Molecular FormulaC12H20F9N2O3S+
Molecular Weight443.35 g/mol
Exact Mass443.10
IUPAC Namediethyl-hydroxy-[3-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl]azanium
SMILESCC[N+](O)(CC)CCCN(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H20F9N2O3S/c1-4-23(24,5-2)8-6-7-22(3)27(25,26)12(20,21)10(15,16)9(13,14)11(17,18)19/h24H,4-8H2,1-3H3/q+1
InChIKeyRHOKBNOKZCFKBR-UHFFFAOYSA-N
XLogP3.31
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.35
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3-[dimethyl-[3-[methyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl]azaniumyl]propane-1-sulfonate
CID 165364608
1,1,2,2,3,3,4,4,4-nonafluoro-N-methyl-N-(2-propoxyethyl)butane-1-sulfonamide
CID 130343065
3-[2-[3-[dimethyl(oxido)azaniumyl]propyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]-N,N-dimethylpropan-1-amine oxide
CID 165364433
N-[2-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethyl]propanamide
CID 86657621
N-(3-ethenoxypropyl)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-methyloctane-1-sulfonamide
CID 165363524
1,1,2,2,3,3,4,4,4-nonafluoro-N-[2-hydroxy-3-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl]-N-methylbutane-1-sulfonamide
CID 131726187
2-methylbuta-1,3-diene;2-methylidene-5-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]pentanoic acid
CID 87844235
3-[2-carboxyethyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl-trimethylazanium
CID 139595650
3-[2-carboxyethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl-(carboxymethyl)-dimethylazanium
CID 138394452
5-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(methyl)amino]-2-methylpent-2-enoic acid
CID 173264309
2-carboxyethyl-[3-[2-carboxyethyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl]-dimethylazanium
CID 15936195
carboxymethyl-[3-[carboxymethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonyl)amino]propyl]-dimethylazanium
CID 163324272

Frequently Asked Questions

What is the IUPAC name of diethyl-hydroxy-[3-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl]azanium?
The IUPAC name of diethyl-hydroxy-[3-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl]azanium (CID 162616316) is diethyl-hydroxy-[3-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl]azanium.
What is the SMILES notation for diethyl-hydroxy-[3-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl]azanium?
The canonical SMILES for diethyl-hydroxy-[3-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl]azanium is CC[N+](O)(CC)CCCN(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of diethyl-hydroxy-[3-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl]azanium?
The InChIKey is RHOKBNOKZCFKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F9N2O3S/c1-4-23(24,5-2)8-6-7-22(3)27(25,26)12(20,21)10(15,16)9(13,14)11(17,18)19/h24H,4-8H2,1-3H3/q+1.
What are the key properties of diethyl-hydroxy-[3-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl]azanium?
diethyl-hydroxy-[3-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl]azanium has a molecular weight of 443.35 g/mol, XLogP of 3.31, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-hydroxy-[3-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl]azanium is sourced from PubChem (CID 162616316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).