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

C16H28F9N2O5S2+ — CID 162770359

IUPACdiethyl-[3-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl]-(4-sulfobutyl)azanium
SMILESCC[N+](CC)(CCCCS(=O)(=O)O)CCCN(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H27F9N2O5S2/c1-4-27(5-2,10-6-7-12-33(28,29)30)11-8-9-26(3)34(31,32)16(24,25)14(19,20)13(17,18)15(21,22)23/h4-12H2,1-3H3/p+1
InChIKeyKJHCHRBJRPDSIW-UHFFFAOYSA-O
MW563.53 g/mol
LogP3.59
Rot. Bonds15

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

diethyl-[3-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl]-(4-sulfobutyl)azanium (PubChem CID 162770359) has the molecular formula C16H28F9N2O5S2+ and a molecular weight of 563.53 g/mol. Its IUPAC name is diethyl-[3-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl]-(4-sulfobutyl)azanium.

Molecular Properties

Compound Namediethyl-[3-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl]-(4-sulfobutyl)azanium
PubChem CID162770359
Molecular FormulaC16H28F9N2O5S2+
Molecular Weight563.53 g/mol
Exact Mass563.13
IUPAC Namediethyl-[3-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl]-(4-sulfobutyl)azanium
SMILESCC[N+](CC)(CCCCS(=O)(=O)O)CCCN(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H27F9N2O5S2/c1-4-27(5-2,10-6-7-12-33(28,29)30)11-8-9-26(3)34(31,32)16(24,25)14(19,20)13(17,18)15(21,22)23/h4-12H2,1-3H3/p+1
InChIKeyKJHCHRBJRPDSIW-UHFFFAOYSA-O
XLogP3.59
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.53
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-Propanesulfonic acid, 3-[[3-(dimethylamino)propyl][(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)sulfonyl]amino]-
CID 170132
3-((3-(Dimethylamino)propyl)((heptadecafluorooctyl)sulphonyl)amino)propanesulphonic acid
CID 175152
N,N-Dimethyl-N-(3-sulfopropyl)-3-[[(perfluoropentyl)sulfonyl]amino]-1-propanaminium
CID 139594754
Perfluoropentane sulfonamido betaine disulfonate
CID 139594861
N,N-Dimethyl-N-(3-sulfopropyl)-3-[[(perfluorobutyl)sulfonyl]amino]-1-propanaminium
CID 139596419
Perfluoroheptane sulfonamido betaine disulfonate
CID 139596853
N,N-Dimethyl-N-(3-sulfopropyl)-3-[[(perfluoropropyl)sulfonyl]amino]-1-propanaminium
CID 139598028
PFSMSbtD n=4
CID 139594229
Perfluorooctane sulfonamido betaine disulfonate
CID 139594895
PFSMSbtD n=5
CID 139594930
Perfluoropropane sulfonamido betaine disulfonate
CID 139595961
N,N-Dimethyl-N-[3-[methyl[(perfluorohexyl)sulfonyl]amino]propyl]-3-sulfo-1-propanaminium
CID 139596115

Frequently Asked Questions

What is the IUPAC name of diethyl-[3-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl]-(4-sulfobutyl)azanium?
The IUPAC name of diethyl-[3-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl]-(4-sulfobutyl)azanium (CID 162770359) is diethyl-[3-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl]-(4-sulfobutyl)azanium.
What is the SMILES notation for diethyl-[3-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl]-(4-sulfobutyl)azanium?
The canonical SMILES for diethyl-[3-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl]-(4-sulfobutyl)azanium is CC[N+](CC)(CCCCS(=O)(=O)O)CCCN(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of diethyl-[3-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl]-(4-sulfobutyl)azanium?
The InChIKey is KJHCHRBJRPDSIW-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H27F9N2O5S2/c1-4-27(5-2,10-6-7-12-33(28,29)30)11-8-9-26(3)34(31,32)16(24,25)14(19,20)13(17,18)15(21,22)23/h4-12H2,1-3H3/p+1.
What are the key properties of diethyl-[3-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl]-(4-sulfobutyl)azanium?
diethyl-[3-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl]-(4-sulfobutyl)azanium has a molecular weight of 563.53 g/mol, XLogP of 3.59, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[3-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl]-(4-sulfobutyl)azanium is sourced from PubChem (CID 162770359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).