3-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(3-sulfopropyl)amino]propyl-dimethyl-(3-sulfopropyl)azanium

C19H26F17N2O8S3+ — CID 139594895

IUPAC3-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(3-sulfopropyl)amino]propyl-dimethyl-(3-sulfopropyl)azanium
SMILESC[N+](C)(CCCN(CCCS(=O)(=O)O)S(=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)CCCS(=O)(=O)O
InChIInChI=1S/C19H25F17N2O8S3/c1-38(2,9-5-11-48(42,43)44)8-3-6-37(7-4-10-47(39,40)41)49(45,46)19(35,36)17(30,31)15(26,27)13(22,23)12(20,21)14(24,25)16(28,29)18(32,33)34/h3-11H2,1-2H3,(H-,39,40,41,42,43,44)/p+1
InChIKeyFHWPTNWVEZCJTE-UHFFFAOYSA-O
MW829.59 g/mol
LogP4.61
Rot. Bonds20

About 3-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(3-sulfopropyl)amino]propyl-dimethyl-(3-sulfopropyl)azanium

3-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(3-sulfopropyl)amino]propyl-dimethyl-(3-sulfopropyl)azanium (PubChem CID 139594895) has the molecular formula C19H26F17N2O8S3+ and a molecular weight of 829.59 g/mol. Its IUPAC name is 3-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(3-sulfopropyl)amino]propyl-dimethyl-(3-sulfopropyl)azanium.

Molecular Properties

Compound Name3-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(3-sulfopropyl)amino]propyl-dimethyl-(3-sulfopropyl)azanium
PubChem CID139594895
Molecular FormulaC19H26F17N2O8S3+
Molecular Weight829.59 g/mol
Exact Mass829.06
IUPAC Name3-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(3-sulfopropyl)amino]propyl-dimethyl-(3-sulfopropyl)azanium
SMILESC[N+](C)(CCCN(CCCS(=O)(=O)O)S(=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)CCCS(=O)(=O)O
InChIInChI=1S/C19H25F17N2O8S3/c1-38(2,9-5-11-48(42,43)44)8-3-6-37(7-4-10-47(39,40)41)49(45,46)19(35,36)17(30,31)15(26,27)13(22,23)12(20,21)14(24,25)16(28,29)18(32,33)34/h3-11H2,1-2H3,(H-,39,40,41,42,43,44)/p+1
InChIKeyFHWPTNWVEZCJTE-UHFFFAOYSA-O
XLogP4.61
TPSA146.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500829.59
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(3-sulfopropyl)amino]propyl-dimethyl-(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 3-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(3-sulfopropyl)amino]propyl-dimethyl-(3-sulfopropyl)azanium?
The IUPAC name of 3-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(3-sulfopropyl)amino]propyl-dimethyl-(3-sulfopropyl)azanium (CID 139594895) is 3-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(3-sulfopropyl)amino]propyl-dimethyl-(3-sulfopropyl)azanium.
What is the SMILES notation for 3-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(3-sulfopropyl)amino]propyl-dimethyl-(3-sulfopropyl)azanium?
The canonical SMILES for 3-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(3-sulfopropyl)amino]propyl-dimethyl-(3-sulfopropyl)azanium is C[N+](C)(CCCN(CCCS(=O)(=O)O)S(=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)CCCS(=O)(=O)O.
What is the InChIKey of 3-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(3-sulfopropyl)amino]propyl-dimethyl-(3-sulfopropyl)azanium?
The InChIKey is FHWPTNWVEZCJTE-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H25F17N2O8S3/c1-38(2,9-5-11-48(42,43)44)8-3-6-37(7-4-10-47(39,40)41)49(45,46)19(35,36)17(30,31)15(26,27)13(22,23)12(20,21)14(24,25)16(28,29)18(32,33)34/h3-11H2,1-2H3,(H-,39,40,41,42,43,44)/p+1.
What are the key properties of 3-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(3-sulfopropyl)amino]propyl-dimethyl-(3-sulfopropyl)azanium?
3-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(3-sulfopropyl)amino]propyl-dimethyl-(3-sulfopropyl)azanium has a molecular weight of 829.59 g/mol, XLogP of 4.61, 20 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(3-sulfopropyl)amino]propyl-dimethyl-(3-sulfopropyl)azanium is sourced from PubChem (CID 139594895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).