3-[1,1,2,2,3,3,3-heptafluoropropylsulfonyl(methyl)amino]propyl-dimethyl-(3-sulfopropyl)azanium

C12H22F7N2O5S2+ — CID 139597478

IUPAC3-[1,1,2,2,3,3,3-heptafluoropropylsulfonyl(methyl)amino]propyl-dimethyl-(3-sulfopropyl)azanium
SMILESCN(CCC[N+](C)(C)CCCS(=O)(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H21F7N2O5S2/c1-20(6-4-7-21(2,3)8-5-9-27(22,23)24)28(25,26)12(18,19)10(13,14)11(15,16)17/h4-9H2,1-3H3/p+1
InChIKeyVMDLDGNHALSQHL-UHFFFAOYSA-O
MW471.44 g/mol
LogP1.78
Rot. Bonds11

About 3-[1,1,2,2,3,3,3-heptafluoropropylsulfonyl(methyl)amino]propyl-dimethyl-(3-sulfopropyl)azanium

3-[1,1,2,2,3,3,3-heptafluoropropylsulfonyl(methyl)amino]propyl-dimethyl-(3-sulfopropyl)azanium (PubChem CID 139597478) has the molecular formula C12H22F7N2O5S2+ and a molecular weight of 471.44 g/mol. Its IUPAC name is 3-[1,1,2,2,3,3,3-heptafluoropropylsulfonyl(methyl)amino]propyl-dimethyl-(3-sulfopropyl)azanium.

Molecular Properties

Compound Name3-[1,1,2,2,3,3,3-heptafluoropropylsulfonyl(methyl)amino]propyl-dimethyl-(3-sulfopropyl)azanium
PubChem CID139597478
Molecular FormulaC12H22F7N2O5S2+
Molecular Weight471.44 g/mol
Exact Mass471.09
IUPAC Name3-[1,1,2,2,3,3,3-heptafluoropropylsulfonyl(methyl)amino]propyl-dimethyl-(3-sulfopropyl)azanium
SMILESCN(CCC[N+](C)(C)CCCS(=O)(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H21F7N2O5S2/c1-20(6-4-7-21(2,3)8-5-9-27(22,23)24)28(25,26)12(18,19)10(13,14)11(15,16)17/h4-9H2,1-3H3/p+1
InChIKeyVMDLDGNHALSQHL-UHFFFAOYSA-O
XLogP1.78
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.44
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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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
PFSMSbtA n=6
CID 15936193
N,N-Dimethyl-N-(3-sulfopropyl)-3-[[(perfluoropentyl)sulfonyl]amino]-1-propanaminium
CID 139594754
Perfluoropentane sulfonamido betaine disulfonate
CID 139594861
Perfluorooctane sulfonamido betaine disulfonate
CID 139594895
N,N-Dimethyl-N-(3-sulfopropyl)-3-[(perfluoro-1-sulfonylpentadecyl)amino]-1-propanaminium
CID 139595532
Perfluoropropane sulfonamido betaine disulfonate
CID 139595961
N,N-Dimethyl-N-(3-sulfopropyl)-3-[[(perfluorobutyl)sulfonyl]amino]-1-propanaminium
CID 139596419
Perfluoroheptane sulfonamido betaine disulfonate
CID 139596853
Perfluorobutane sulfonamido betaine disulfonate
CID 139597108
Perfluorohexane sulfonamido betaine disulfonate
CID 139597837

Frequently Asked Questions

What is the IUPAC name of 3-[1,1,2,2,3,3,3-heptafluoropropylsulfonyl(methyl)amino]propyl-dimethyl-(3-sulfopropyl)azanium?
The IUPAC name of 3-[1,1,2,2,3,3,3-heptafluoropropylsulfonyl(methyl)amino]propyl-dimethyl-(3-sulfopropyl)azanium (CID 139597478) is 3-[1,1,2,2,3,3,3-heptafluoropropylsulfonyl(methyl)amino]propyl-dimethyl-(3-sulfopropyl)azanium.
What is the SMILES notation for 3-[1,1,2,2,3,3,3-heptafluoropropylsulfonyl(methyl)amino]propyl-dimethyl-(3-sulfopropyl)azanium?
The canonical SMILES for 3-[1,1,2,2,3,3,3-heptafluoropropylsulfonyl(methyl)amino]propyl-dimethyl-(3-sulfopropyl)azanium is CN(CCC[N+](C)(C)CCCS(=O)(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3-[1,1,2,2,3,3,3-heptafluoropropylsulfonyl(methyl)amino]propyl-dimethyl-(3-sulfopropyl)azanium?
The InChIKey is VMDLDGNHALSQHL-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H21F7N2O5S2/c1-20(6-4-7-21(2,3)8-5-9-27(22,23)24)28(25,26)12(18,19)10(13,14)11(15,16)17/h4-9H2,1-3H3/p+1.
What are the key properties of 3-[1,1,2,2,3,3,3-heptafluoropropylsulfonyl(methyl)amino]propyl-dimethyl-(3-sulfopropyl)azanium?
3-[1,1,2,2,3,3,3-heptafluoropropylsulfonyl(methyl)amino]propyl-dimethyl-(3-sulfopropyl)azanium has a molecular weight of 471.44 g/mol, XLogP of 1.78, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,1,2,2,3,3,3-heptafluoropropylsulfonyl(methyl)amino]propyl-dimethyl-(3-sulfopropyl)azanium is sourced from PubChem (CID 139597478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).