3-[carboxymethyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl-dimethyl-(3-sulfopropyl)azanium

C16H22F13N2O7S2+ — CID 139597317

IUPAC3-[carboxymethyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)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)C(F)(F)C(F)(F)C(F)(F)F)CCCS(=O)(=O)O
InChIInChI=1S/C16H21F13N2O7S2/c1-31(2,7-4-8-39(34,35)36)6-3-5-30(9-10(32)33)40(37,38)16(28,29)14(23,24)12(19,20)11(17,18)13(21,22)15(25,26)27/h3-9H2,1-2H3,(H-,32,33,34,35,36)/p+1
InChIKeyULXXTBSQAWPGEP-UHFFFAOYSA-O
MW665.47 g/mol
LogP3.14
Rot. Bonds16

About 3-[carboxymethyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl-dimethyl-(3-sulfopropyl)azanium

3-[carboxymethyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl-dimethyl-(3-sulfopropyl)azanium (PubChem CID 139597317) has the molecular formula C16H22F13N2O7S2+ and a molecular weight of 665.47 g/mol. Its IUPAC name is 3-[carboxymethyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl-dimethyl-(3-sulfopropyl)azanium.

Molecular Properties

Compound Name3-[carboxymethyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl-dimethyl-(3-sulfopropyl)azanium
PubChem CID139597317
Molecular FormulaC16H22F13N2O7S2+
Molecular Weight665.47 g/mol
Exact Mass665.07
IUPAC Name3-[carboxymethyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)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)C(F)(F)C(F)(F)C(F)(F)F)CCCS(=O)(=O)O
InChIInChI=1S/C16H21F13N2O7S2/c1-31(2,7-4-8-39(34,35)36)6-3-5-30(9-10(32)33)40(37,38)16(28,29)14(23,24)12(19,20)11(17,18)13(21,22)15(25,26)27/h3-9H2,1-2H3,(H-,32,33,34,35,36)/p+1
InChIKeyULXXTBSQAWPGEP-UHFFFAOYSA-O
XLogP3.14
TPSA129.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500665.47
LogP ≤ 53.14
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[carboxymethyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl-dimethyl-(3-sulfopropyl)azanium?
The IUPAC name of 3-[carboxymethyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl-dimethyl-(3-sulfopropyl)azanium (CID 139597317) is 3-[carboxymethyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl-dimethyl-(3-sulfopropyl)azanium.
What is the SMILES notation for 3-[carboxymethyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl-dimethyl-(3-sulfopropyl)azanium?
The canonical SMILES for 3-[carboxymethyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)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)C(F)(F)C(F)(F)C(F)(F)F)CCCS(=O)(=O)O.
What is the InChIKey of 3-[carboxymethyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl-dimethyl-(3-sulfopropyl)azanium?
The InChIKey is ULXXTBSQAWPGEP-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H21F13N2O7S2/c1-31(2,7-4-8-39(34,35)36)6-3-5-30(9-10(32)33)40(37,38)16(28,29)14(23,24)12(19,20)11(17,18)13(21,22)15(25,26)27/h3-9H2,1-2H3,(H-,32,33,34,35,36)/p+1.
What are the key properties of 3-[carboxymethyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl-dimethyl-(3-sulfopropyl)azanium?
3-[carboxymethyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl-dimethyl-(3-sulfopropyl)azanium has a molecular weight of 665.47 g/mol, XLogP of 3.14, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[carboxymethyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl-dimethyl-(3-sulfopropyl)azanium is sourced from PubChem (CID 139597317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).