sodium 3-[3-(dimethylamino)propyl-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]-2-hydroxypropane-1-sulfonate

C14H18F13N2NaO6S2 — CID 23674242

IUPACsodium 3-[3-(dimethylamino)propyl-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]-2-hydroxypropane-1-sulfonate
SMILESCN(C)CCCN(CC(O)CS(=O)(=O)[O-])S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Na+]
InChIInChI=1S/C14H19F13N2O6S2.Na/c1-28(2)4-3-5-29(6-8(30)7-36(31,32)33)37(34,35)14(26,27)12(21,22)10(17,18)9(15,16)11(19,20)13(23,24)25;/h8,30H,3-7H2,1-2H3,(H,31,32,33);/q;+1/p-1
InChIKeyNPPLFZIZNHHMEY-UHFFFAOYSA-M
MW644.40 g/mol
LogP-0.82
Rot. Bonds14

About sodium 3-[3-(dimethylamino)propyl-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]-2-hydroxypropane-1-sulfonate

sodium 3-[3-(dimethylamino)propyl-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]-2-hydroxypropane-1-sulfonate (PubChem CID 23674242) has the molecular formula C14H18F13N2NaO6S2 and a molecular weight of 644.40 g/mol. Its IUPAC name is sodium 3-[3-(dimethylamino)propyl-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]-2-hydroxypropane-1-sulfonate.

Molecular Properties

Compound Namesodium 3-[3-(dimethylamino)propyl-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]-2-hydroxypropane-1-sulfonate
PubChem CID23674242
Molecular FormulaC14H18F13N2NaO6S2
Molecular Weight644.40 g/mol
Exact Mass644.03
IUPAC Namesodium 3-[3-(dimethylamino)propyl-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]-2-hydroxypropane-1-sulfonate
SMILESCN(C)CCCN(CC(O)CS(=O)(=O)[O-])S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Na+]
InChIInChI=1S/C14H19F13N2O6S2.Na/c1-28(2)4-3-5-29(6-8(30)7-36(31,32)33)37(34,35)14(26,27)12(21,22)10(17,18)9(15,16)11(19,20)13(23,24)25;/h8,30H,3-7H2,1-2H3,(H,31,32,33);/q;+1/p-1
InChIKeyNPPLFZIZNHHMEY-UHFFFAOYSA-M
XLogP-0.82
TPSA118.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.40
LogP ≤ 5-0.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze sodium 3-[3-(dimethylamino)propyl-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]-2-hydroxypropane-1-sulfonate 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 sodium 3-[3-(dimethylamino)propyl-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]-2-hydroxypropane-1-sulfonate?
The IUPAC name of sodium 3-[3-(dimethylamino)propyl-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]-2-hydroxypropane-1-sulfonate (CID 23674242) is sodium 3-[3-(dimethylamino)propyl-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]-2-hydroxypropane-1-sulfonate.
What is the SMILES notation for sodium 3-[3-(dimethylamino)propyl-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]-2-hydroxypropane-1-sulfonate?
The canonical SMILES for sodium 3-[3-(dimethylamino)propyl-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]-2-hydroxypropane-1-sulfonate is CN(C)CCCN(CC(O)CS(=O)(=O)[O-])S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Na+].
What is the InChIKey of sodium 3-[3-(dimethylamino)propyl-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]-2-hydroxypropane-1-sulfonate?
The InChIKey is NPPLFZIZNHHMEY-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H19F13N2O6S2.Na/c1-28(2)4-3-5-29(6-8(30)7-36(31,32)33)37(34,35)14(26,27)12(21,22)10(17,18)9(15,16)11(19,20)13(23,24)25;/h8,30H,3-7H2,1-2H3,(H,31,32,33);/q;+1/p-1.
What are the key properties of sodium 3-[3-(dimethylamino)propyl-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]-2-hydroxypropane-1-sulfonate?
sodium 3-[3-(dimethylamino)propyl-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]-2-hydroxypropane-1-sulfonate has a molecular weight of 644.40 g/mol, XLogP of -0.82, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[3-(dimethylamino)propyl-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]-2-hydroxypropane-1-sulfonate is sourced from PubChem (CID 23674242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).