carboxymethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)propyl]-bis(2-hydroxy-3-sulfopropyl)azanium

C19H24F17N2O12S3+ — CID 138396249

IUPACcarboxymethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)propyl]-bis(2-hydroxy-3-sulfopropyl)azanium
SMILESO=C(O)C[N+](CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(CC(O)CS(=O)(=O)O)CC(O)CS(=O)(=O)O
InChIInChI=1S/C19H23F17N2O12S3/c20-12(21,14(24,25)16(28,29)18(32,33)34)13(22,23)15(26,27)17(30,31)19(35,36)53(49,50)37-2-1-3-38(6-11(41)42,4-9(39)7-51(43,44)45)5-10(40)8-52(46,47)48/h9-10,37,39-40H,1-8H2,(H2-,41,42,43,44,45,46,47,48)/p+1
InChIKeyWPZMGBBXNMQYST-UHFFFAOYSA-O
MW891.57 g/mol
LogP1.66
Rot. Bonds22

About carboxymethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)propyl]-bis(2-hydroxy-3-sulfopropyl)azanium

carboxymethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)propyl]-bis(2-hydroxy-3-sulfopropyl)azanium (PubChem CID 138396249) has the molecular formula C19H24F17N2O12S3+ and a molecular weight of 891.57 g/mol. Its IUPAC name is carboxymethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)propyl]-bis(2-hydroxy-3-sulfopropyl)azanium.

Molecular Properties

Compound Namecarboxymethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)propyl]-bis(2-hydroxy-3-sulfopropyl)azanium
PubChem CID138396249
Molecular FormulaC19H24F17N2O12S3+
Molecular Weight891.57 g/mol
Exact Mass891.02
IUPAC Namecarboxymethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)propyl]-bis(2-hydroxy-3-sulfopropyl)azanium
SMILESO=C(O)C[N+](CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(CC(O)CS(=O)(=O)O)CC(O)CS(=O)(=O)O
InChIInChI=1S/C19H23F17N2O12S3/c20-12(21,14(24,25)16(28,29)18(32,33)34)13(22,23)15(26,27)17(30,31)19(35,36)53(49,50)37-2-1-3-38(6-11(41)42,4-9(39)7-51(43,44)45)5-10(40)8-52(46,47)48/h9-10,37,39-40H,1-8H2,(H2-,41,42,43,44,45,46,47,48)/p+1
InChIKeyWPZMGBBXNMQYST-UHFFFAOYSA-O
XLogP1.66
TPSA232.67 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500891.57
LogP ≤ 51.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze carboxymethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)propyl]-bis(2-hydroxy-3-sulfopropyl)azanium 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-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)propyl]-bis(2-hydroxy-3-sulfopropyl)azanium?
The IUPAC name of carboxymethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)propyl]-bis(2-hydroxy-3-sulfopropyl)azanium (CID 138396249) is carboxymethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)propyl]-bis(2-hydroxy-3-sulfopropyl)azanium.
What is the SMILES notation for carboxymethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)propyl]-bis(2-hydroxy-3-sulfopropyl)azanium?
The canonical SMILES for carboxymethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)propyl]-bis(2-hydroxy-3-sulfopropyl)azanium is O=C(O)C[N+](CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(CC(O)CS(=O)(=O)O)CC(O)CS(=O)(=O)O.
What is the InChIKey of carboxymethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)propyl]-bis(2-hydroxy-3-sulfopropyl)azanium?
The InChIKey is WPZMGBBXNMQYST-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H23F17N2O12S3/c20-12(21,14(24,25)16(28,29)18(32,33)34)13(22,23)15(26,27)17(30,31)19(35,36)53(49,50)37-2-1-3-38(6-11(41)42,4-9(39)7-51(43,44)45)5-10(40)8-52(46,47)48/h9-10,37,39-40H,1-8H2,(H2-,41,42,43,44,45,46,47,48)/p+1.
What are the key properties of carboxymethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)propyl]-bis(2-hydroxy-3-sulfopropyl)azanium?
carboxymethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)propyl]-bis(2-hydroxy-3-sulfopropyl)azanium has a molecular weight of 891.57 g/mol, XLogP of 1.66, 22 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for carboxymethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)propyl]-bis(2-hydroxy-3-sulfopropyl)azanium is sourced from PubChem (CID 138396249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).