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

C13H22F7N2O7S2+ — CID 139594848

IUPAC3-[carboxymethyl(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)amino]propyl-dimethyl-(3-sulfopropyl)azanium
SMILESC[N+](C)(CCCN(CC(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)CCCS(=O)(=O)O
InChIInChI=1S/C13H21F7N2O7S2/c1-22(2,7-4-8-30(25,26)27)6-3-5-21(9-10(23)24)31(28,29)13(19,20)11(14,15)12(16,17)18/h3-9H2,1-2H3,(H-,23,24,25,26,27)/p+1
InChIKeyFAQGNSRUIJUXAQ-UHFFFAOYSA-O
MW515.45 g/mol
LogP1.24
Rot. Bonds13

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

3-[carboxymethyl(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)amino]propyl-dimethyl-(3-sulfopropyl)azanium (PubChem CID 139594848) has the molecular formula C13H22F7N2O7S2+ and a molecular weight of 515.45 g/mol. Its IUPAC name is 3-[carboxymethyl(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)amino]propyl-dimethyl-(3-sulfopropyl)azanium.

Molecular Properties

Compound Name3-[carboxymethyl(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)amino]propyl-dimethyl-(3-sulfopropyl)azanium
PubChem CID139594848
Molecular FormulaC13H22F7N2O7S2+
Molecular Weight515.45 g/mol
Exact Mass515.08
IUPAC Name3-[carboxymethyl(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)amino]propyl-dimethyl-(3-sulfopropyl)azanium
SMILESC[N+](C)(CCCN(CC(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)CCCS(=O)(=O)O
InChIInChI=1S/C13H21F7N2O7S2/c1-22(2,7-4-8-30(25,26)27)6-3-5-21(9-10(23)24)31(28,29)13(19,20)11(14,15)12(16,17)18/h3-9H2,1-2H3,(H-,23,24,25,26,27)/p+1
InChIKeyFAQGNSRUIJUXAQ-UHFFFAOYSA-O
XLogP1.24
TPSA129.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.45
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

Analyze 3-[carboxymethyl(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)amino]propyl-dimethyl-(3-sulfopropyl)azanium with MolForge

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Related Compounds

1-propanaminium, 3-((carboxymethyl)((1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)sulfonyl)amino)-n,n,n-trimethyl-, inner salt
CID 170130
1-propanaminium, n-(carboxymethyl)-n,n-dimethyl-3-(methyl((3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)sulfonyl)amino)-, inner salt
CID 3034768
qaPFSMp n=5
CID 139596035
PFSMbtA n=3
CID 139596595
PFSMbtA n=4
CID 139596939
N-(Carboxymethyl)-N,N-dimethyl-3-[[(perfluoropentyl)sulfonyl]amino]propanaminium
CID 139597193
qaPFSMp n=6
CID 139597317
qaPFSMp n=4
CID 139597640
N-(Carboxymethyl)-N,N-dimethyl-3-(1H,1H,2H,2H-perfluoro-1-hexanesulfonamido)propan-1-aminium
CID 57709850
N-[(Perfluorobutyl)sulfonyl]-N-propylglycine
CID 86068660
N-(2-Carboxyethyl)-3-((2-carboxyethyl)((nonafluorobutyl)sulfonyl)amino)-N,N-dimethylpropan-1-aminium
CID 138394452
qaPFSMl n=6
CID 139594127

Frequently Asked Questions

What is the IUPAC name of 3-[carboxymethyl(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)amino]propyl-dimethyl-(3-sulfopropyl)azanium?
The IUPAC name of 3-[carboxymethyl(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)amino]propyl-dimethyl-(3-sulfopropyl)azanium (CID 139594848) is 3-[carboxymethyl(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)amino]propyl-dimethyl-(3-sulfopropyl)azanium.
What is the SMILES notation for 3-[carboxymethyl(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)amino]propyl-dimethyl-(3-sulfopropyl)azanium?
The canonical SMILES for 3-[carboxymethyl(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)amino]propyl-dimethyl-(3-sulfopropyl)azanium is C[N+](C)(CCCN(CC(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)CCCS(=O)(=O)O.
What is the InChIKey of 3-[carboxymethyl(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)amino]propyl-dimethyl-(3-sulfopropyl)azanium?
The InChIKey is FAQGNSRUIJUXAQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H21F7N2O7S2/c1-22(2,7-4-8-30(25,26)27)6-3-5-21(9-10(23)24)31(28,29)13(19,20)11(14,15)12(16,17)18/h3-9H2,1-2H3,(H-,23,24,25,26,27)/p+1.
What are the key properties of 3-[carboxymethyl(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)amino]propyl-dimethyl-(3-sulfopropyl)azanium?
3-[carboxymethyl(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)amino]propyl-dimethyl-(3-sulfopropyl)azanium has a molecular weight of 515.45 g/mol, XLogP of 1.24, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[carboxymethyl(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)amino]propyl-dimethyl-(3-sulfopropyl)azanium is sourced from PubChem (CID 139594848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).