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

C14H22F9N2O7S2+ — CID 139597640

IUPAC3-[carboxymethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)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)F)CCCS(=O)(=O)O
InChIInChI=1S/C14H21F9N2O7S2/c1-25(2,7-4-8-33(28,29)30)6-3-5-24(9-10(26)27)34(31,32)14(22,23)12(17,18)11(15,16)13(19,20)21/h3-9H2,1-2H3,(H-,26,27,28,29,30)/p+1
InChIKeyWIDPNIMIITUSNQ-UHFFFAOYSA-O
MW565.45 g/mol
LogP1.87
Rot. Bonds14

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

3-[carboxymethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl-dimethyl-(3-sulfopropyl)azanium (PubChem CID 139597640) has the molecular formula C14H22F9N2O7S2+ and a molecular weight of 565.45 g/mol. Its IUPAC name is 3-[carboxymethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl-dimethyl-(3-sulfopropyl)azanium.

Molecular Properties

Compound Name3-[carboxymethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl-dimethyl-(3-sulfopropyl)azanium
PubChem CID139597640
Molecular FormulaC14H22F9N2O7S2+
Molecular Weight565.45 g/mol
Exact Mass565.07
IUPAC Name3-[carboxymethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)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)F)CCCS(=O)(=O)O
InChIInChI=1S/C14H21F9N2O7S2/c1-25(2,7-4-8-33(28,29)30)6-3-5-24(9-10(26)27)34(31,32)14(22,23)12(17,18)11(15,16)13(19,20)21/h3-9H2,1-2H3,(H-,26,27,28,29,30)/p+1
InChIKeyWIDPNIMIITUSNQ-UHFFFAOYSA-O
XLogP1.87
TPSA129.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.45
LogP ≤ 51.87
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(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl-dimethyl-(3-sulfopropyl)azanium?
The IUPAC name of 3-[carboxymethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl-dimethyl-(3-sulfopropyl)azanium (CID 139597640) is 3-[carboxymethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl-dimethyl-(3-sulfopropyl)azanium.
What is the SMILES notation for 3-[carboxymethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl-dimethyl-(3-sulfopropyl)azanium?
The canonical SMILES for 3-[carboxymethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)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)F)CCCS(=O)(=O)O.
What is the InChIKey of 3-[carboxymethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl-dimethyl-(3-sulfopropyl)azanium?
The InChIKey is WIDPNIMIITUSNQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H21F9N2O7S2/c1-25(2,7-4-8-33(28,29)30)6-3-5-24(9-10(26)27)34(31,32)14(22,23)12(17,18)11(15,16)13(19,20)21/h3-9H2,1-2H3,(H-,26,27,28,29,30)/p+1.
What are the key properties of 3-[carboxymethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl-dimethyl-(3-sulfopropyl)azanium?
3-[carboxymethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl-dimethyl-(3-sulfopropyl)azanium has a molecular weight of 565.45 g/mol, XLogP of 1.87, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[carboxymethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl-dimethyl-(3-sulfopropyl)azanium is sourced from PubChem (CID 139597640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).