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

C18H26F15N2O8S3+ — CID 139596853

IUPACdimethyl-[3-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonyl(3-sulfopropyl)amino]propyl]-(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)F)CCCS(=O)(=O)O
InChIInChI=1S/C18H25F15N2O8S3/c1-35(2,9-5-11-45(39,40)41)8-3-6-34(7-4-10-44(36,37)38)46(42,43)18(32,33)16(27,28)14(23,24)12(19,20)13(21,22)15(25,26)17(29,30)31/h3-11H2,1-2H3,(H-,36,37,38,39,40,41)/p+1
InChIKeyQXAJUGIKMOXNDF-UHFFFAOYSA-O
MW779.58 g/mol
LogP3.97
Rot. Bonds19

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

dimethyl-[3-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonyl(3-sulfopropyl)amino]propyl]-(3-sulfopropyl)azanium (PubChem CID 139596853) has the molecular formula C18H26F15N2O8S3+ and a molecular weight of 779.58 g/mol. Its IUPAC name is dimethyl-[3-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonyl(3-sulfopropyl)amino]propyl]-(3-sulfopropyl)azanium.

Molecular Properties

Compound Namedimethyl-[3-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonyl(3-sulfopropyl)amino]propyl]-(3-sulfopropyl)azanium
PubChem CID139596853
Molecular FormulaC18H26F15N2O8S3+
Molecular Weight779.58 g/mol
Exact Mass779.06
IUPAC Namedimethyl-[3-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonyl(3-sulfopropyl)amino]propyl]-(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)F)CCCS(=O)(=O)O
InChIInChI=1S/C18H25F15N2O8S3/c1-35(2,9-5-11-45(39,40)41)8-3-6-34(7-4-10-44(36,37)38)46(42,43)18(32,33)16(27,28)14(23,24)12(19,20)13(21,22)15(25,26)17(29,30)31/h3-11H2,1-2H3,(H-,36,37,38,39,40,41)/p+1
InChIKeyQXAJUGIKMOXNDF-UHFFFAOYSA-O
XLogP3.97
TPSA146.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500779.58
LogP ≤ 53.97
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 dimethyl-[3-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonyl(3-sulfopropyl)amino]propyl]-(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 dimethyl-[3-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonyl(3-sulfopropyl)amino]propyl]-(3-sulfopropyl)azanium?
The IUPAC name of dimethyl-[3-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonyl(3-sulfopropyl)amino]propyl]-(3-sulfopropyl)azanium (CID 139596853) is dimethyl-[3-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonyl(3-sulfopropyl)amino]propyl]-(3-sulfopropyl)azanium.
What is the SMILES notation for dimethyl-[3-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonyl(3-sulfopropyl)amino]propyl]-(3-sulfopropyl)azanium?
The canonical SMILES for dimethyl-[3-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonyl(3-sulfopropyl)amino]propyl]-(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)F)CCCS(=O)(=O)O.
What is the InChIKey of dimethyl-[3-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonyl(3-sulfopropyl)amino]propyl]-(3-sulfopropyl)azanium?
The InChIKey is QXAJUGIKMOXNDF-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H25F15N2O8S3/c1-35(2,9-5-11-45(39,40)41)8-3-6-34(7-4-10-44(36,37)38)46(42,43)18(32,33)16(27,28)14(23,24)12(19,20)13(21,22)15(25,26)17(29,30)31/h3-11H2,1-2H3,(H-,36,37,38,39,40,41)/p+1.
What are the key properties of dimethyl-[3-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonyl(3-sulfopropyl)amino]propyl]-(3-sulfopropyl)azanium?
dimethyl-[3-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonyl(3-sulfopropyl)amino]propyl]-(3-sulfopropyl)azanium has a molecular weight of 779.58 g/mol, XLogP of 3.97, 19 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[3-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonyl(3-sulfopropyl)amino]propyl]-(3-sulfopropyl)azanium is sourced from PubChem (CID 139596853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).