3-[[4-[2,3-dihydroxypropyl(dimethyl)azaniumyl]-1-hydroxybutan-2-yl]-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosafluoroundecylsulfonyl)amino]propane-1-sulfonate

C23H27F23N2O8S2 — CID 165364694

IUPAC3-[[4-[2,3-dihydroxypropyl(dimethyl)azaniumyl]-1-hydroxybutan-2-yl]-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosafluoroundecylsulfonyl)amino]propane-1-sulfonate
SMILESC[N+](C)(CCC(CO)N(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)C(F)(F)C(F)(F)C(F)(F)F)CC(O)CO
InChIInChI=1S/C23H27F23N2O8S2/c1-48(2,8-12(51)10-50)6-4-11(9-49)47(5-3-7-57(52,53)54)58(55,56)23(45,46)21(40,41)19(36,37)17(32,33)15(28,29)13(24,25)14(26,27)16(30,31)18(34,35)20(38,39)22(42,43)44/h11-12,49-51H,3-10H2,1-2H3
InChIKeyBVZPOCWBGSEIQW-UHFFFAOYSA-N
MW960.56 g/mol
LogP4.61
Rot. Bonds23

About 3-[[4-[2,3-dihydroxypropyl(dimethyl)azaniumyl]-1-hydroxybutan-2-yl]-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosafluoroundecylsulfonyl)amino]propane-1-sulfonate

3-[[4-[2,3-dihydroxypropyl(dimethyl)azaniumyl]-1-hydroxybutan-2-yl]-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosafluoroundecylsulfonyl)amino]propane-1-sulfonate (PubChem CID 165364694) has the molecular formula C23H27F23N2O8S2 and a molecular weight of 960.56 g/mol. Its IUPAC name is 3-[[4-[2,3-dihydroxypropyl(dimethyl)azaniumyl]-1-hydroxybutan-2-yl]-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosafluoroundecylsulfonyl)amino]propane-1-sulfonate.

Molecular Properties

Compound Name3-[[4-[2,3-dihydroxypropyl(dimethyl)azaniumyl]-1-hydroxybutan-2-yl]-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosafluoroundecylsulfonyl)amino]propane-1-sulfonate
PubChem CID165364694
Molecular FormulaC23H27F23N2O8S2
Molecular Weight960.56 g/mol
Exact Mass960.08
IUPAC Name3-[[4-[2,3-dihydroxypropyl(dimethyl)azaniumyl]-1-hydroxybutan-2-yl]-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosafluoroundecylsulfonyl)amino]propane-1-sulfonate
SMILESC[N+](C)(CCC(CO)N(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)C(F)(F)C(F)(F)C(F)(F)F)CC(O)CO
InChIInChI=1S/C23H27F23N2O8S2/c1-48(2,8-12(51)10-50)6-4-11(9-49)47(5-3-7-57(52,53)54)58(55,56)23(45,46)21(40,41)19(36,37)17(32,33)15(28,29)13(24,25)14(26,27)16(30,31)18(34,35)20(38,39)22(42,43)44/h11-12,49-51H,3-10H2,1-2H3
InChIKeyBVZPOCWBGSEIQW-UHFFFAOYSA-N
XLogP4.61
TPSA155.27 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms58
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500960.56
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-[[4-[2,3-dihydroxypropyl(dimethyl)azaniumyl]-1-hydroxybutan-2-yl]-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosafluoroundecylsulfonyl)amino]propane-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 3-[[4-[2,3-dihydroxypropyl(dimethyl)azaniumyl]-1-hydroxybutan-2-yl]-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosafluoroundecylsulfonyl)amino]propane-1-sulfonate?
The IUPAC name of 3-[[4-[2,3-dihydroxypropyl(dimethyl)azaniumyl]-1-hydroxybutan-2-yl]-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosafluoroundecylsulfonyl)amino]propane-1-sulfonate (CID 165364694) is 3-[[4-[2,3-dihydroxypropyl(dimethyl)azaniumyl]-1-hydroxybutan-2-yl]-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosafluoroundecylsulfonyl)amino]propane-1-sulfonate.
What is the SMILES notation for 3-[[4-[2,3-dihydroxypropyl(dimethyl)azaniumyl]-1-hydroxybutan-2-yl]-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosafluoroundecylsulfonyl)amino]propane-1-sulfonate?
The canonical SMILES for 3-[[4-[2,3-dihydroxypropyl(dimethyl)azaniumyl]-1-hydroxybutan-2-yl]-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosafluoroundecylsulfonyl)amino]propane-1-sulfonate is C[N+](C)(CCC(CO)N(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)C(F)(F)C(F)(F)C(F)(F)F)CC(O)CO.
What is the InChIKey of 3-[[4-[2,3-dihydroxypropyl(dimethyl)azaniumyl]-1-hydroxybutan-2-yl]-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosafluoroundecylsulfonyl)amino]propane-1-sulfonate?
The InChIKey is BVZPOCWBGSEIQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F23N2O8S2/c1-48(2,8-12(51)10-50)6-4-11(9-49)47(5-3-7-57(52,53)54)58(55,56)23(45,46)21(40,41)19(36,37)17(32,33)15(28,29)13(24,25)14(26,27)16(30,31)18(34,35)20(38,39)22(42,43)44/h11-12,49-51H,3-10H2,1-2H3.
What are the key properties of 3-[[4-[2,3-dihydroxypropyl(dimethyl)azaniumyl]-1-hydroxybutan-2-yl]-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosafluoroundecylsulfonyl)amino]propane-1-sulfonate?
3-[[4-[2,3-dihydroxypropyl(dimethyl)azaniumyl]-1-hydroxybutan-2-yl]-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosafluoroundecylsulfonyl)amino]propane-1-sulfonate has a molecular weight of 960.56 g/mol, XLogP of 4.61, 23 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2,3-dihydroxypropyl(dimethyl)azaniumyl]-1-hydroxybutan-2-yl]-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosafluoroundecylsulfonyl)amino]propane-1-sulfonate is sourced from PubChem (CID 165364694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).