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

C15H18F13N2O6S+ — CID 139594127

IUPACcarboxymethyl-[3-[carboxymethyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl]-dimethylazanium
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)CC(=O)O
InChIInChI=1S/C15H17F13N2O6S/c1-30(2,7-9(33)34)5-3-4-29(6-8(31)32)37(35,36)15(27,28)13(22,23)11(18,19)10(16,17)12(20,21)14(24,25)26/h3-7H2,1-2H3,(H-,31,32,33,34)/p+1
InChIKeyACZNXOANYNRCGB-UHFFFAOYSA-O
MW601.36 g/mol
LogP2.95
Rot. Bonds14

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

carboxymethyl-[3-[carboxymethyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl]-dimethylazanium (PubChem CID 139594127) has the molecular formula C15H18F13N2O6S+ and a molecular weight of 601.36 g/mol. Its IUPAC name is carboxymethyl-[3-[carboxymethyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl]-dimethylazanium.

Molecular Properties

Compound Namecarboxymethyl-[3-[carboxymethyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl]-dimethylazanium
PubChem CID139594127
Molecular FormulaC15H18F13N2O6S+
Molecular Weight601.36 g/mol
Exact Mass601.07
IUPAC Namecarboxymethyl-[3-[carboxymethyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl]-dimethylazanium
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)CC(=O)O
InChIInChI=1S/C15H17F13N2O6S/c1-30(2,7-9(33)34)5-3-4-29(6-8(31)32)37(35,36)15(27,28)13(22,23)11(18,19)10(16,17)12(20,21)14(24,25)26/h3-7H2,1-2H3,(H-,31,32,33,34)/p+1
InChIKeyACZNXOANYNRCGB-UHFFFAOYSA-O
XLogP2.95
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.36
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze carboxymethyl-[3-[carboxymethyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl]-dimethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of carboxymethyl-[3-[carboxymethyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl]-dimethylazanium?
The IUPAC name of carboxymethyl-[3-[carboxymethyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl]-dimethylazanium (CID 139594127) is carboxymethyl-[3-[carboxymethyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl]-dimethylazanium.
What is the SMILES notation for carboxymethyl-[3-[carboxymethyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl]-dimethylazanium?
The canonical SMILES for carboxymethyl-[3-[carboxymethyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl]-dimethylazanium 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)CC(=O)O.
What is the InChIKey of carboxymethyl-[3-[carboxymethyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl]-dimethylazanium?
The InChIKey is ACZNXOANYNRCGB-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H17F13N2O6S/c1-30(2,7-9(33)34)5-3-4-29(6-8(31)32)37(35,36)15(27,28)13(22,23)11(18,19)10(16,17)12(20,21)14(24,25)26/h3-7H2,1-2H3,(H-,31,32,33,34)/p+1.
What are the key properties of carboxymethyl-[3-[carboxymethyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl]-dimethylazanium?
carboxymethyl-[3-[carboxymethyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl]-dimethylazanium has a molecular weight of 601.36 g/mol, XLogP of 2.95, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carboxymethyl-[3-[carboxymethyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl]-dimethylazanium is sourced from PubChem (CID 139594127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).