(2-hydroxy-3-sulfopropyl)-[3-[(2-hydroxy-3-sulfopropyl)-(1,1,2,2,2-pentafluoroethylsulfonyl)amino]propyl]-dimethylazanium

C13H26F5N2O10S3+ — CID 139596239

IUPAC(2-hydroxy-3-sulfopropyl)-[3-[(2-hydroxy-3-sulfopropyl)-(1,1,2,2,2-pentafluoroethylsulfonyl)amino]propyl]-dimethylazanium
SMILESC[N+](C)(CCCN(CC(O)CS(=O)(=O)O)S(=O)(=O)C(F)(F)C(F)(F)F)CC(O)CS(=O)(=O)O
InChIInChI=1S/C13H25F5N2O10S3/c1-20(2,7-11(22)9-32(26,27)28)5-3-4-19(6-10(21)8-31(23,24)25)33(29,30)13(17,18)12(14,15)16/h10-11,21-22H,3-9H2,1-2H3,(H-,23,24,25,26,27,28)/p+1
InChIKeyNJFRZAVEQXEECB-UHFFFAOYSA-O
MW561.55 g/mol
LogP-1.26
Rot. Bonds14

About (2-hydroxy-3-sulfopropyl)-[3-[(2-hydroxy-3-sulfopropyl)-(1,1,2,2,2-pentafluoroethylsulfonyl)amino]propyl]-dimethylazanium

(2-hydroxy-3-sulfopropyl)-[3-[(2-hydroxy-3-sulfopropyl)-(1,1,2,2,2-pentafluoroethylsulfonyl)amino]propyl]-dimethylazanium (PubChem CID 139596239) has the molecular formula C13H26F5N2O10S3+ and a molecular weight of 561.55 g/mol. Its IUPAC name is (2-hydroxy-3-sulfopropyl)-[3-[(2-hydroxy-3-sulfopropyl)-(1,1,2,2,2-pentafluoroethylsulfonyl)amino]propyl]-dimethylazanium.

Molecular Properties

Compound Name(2-hydroxy-3-sulfopropyl)-[3-[(2-hydroxy-3-sulfopropyl)-(1,1,2,2,2-pentafluoroethylsulfonyl)amino]propyl]-dimethylazanium
PubChem CID139596239
Molecular FormulaC13H26F5N2O10S3+
Molecular Weight561.55 g/mol
Exact Mass561.07
IUPAC Name(2-hydroxy-3-sulfopropyl)-[3-[(2-hydroxy-3-sulfopropyl)-(1,1,2,2,2-pentafluoroethylsulfonyl)amino]propyl]-dimethylazanium
SMILESC[N+](C)(CCCN(CC(O)CS(=O)(=O)O)S(=O)(=O)C(F)(F)C(F)(F)F)CC(O)CS(=O)(=O)O
InChIInChI=1S/C13H25F5N2O10S3/c1-20(2,7-11(22)9-32(26,27)28)5-3-4-19(6-10(21)8-31(23,24)25)33(29,30)13(17,18)12(14,15)16/h10-11,21-22H,3-9H2,1-2H3,(H-,23,24,25,26,27,28)/p+1
InChIKeyNJFRZAVEQXEECB-UHFFFAOYSA-O
XLogP-1.26
TPSA186.58 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.55
LogP ≤ 5-1.26
H-Bond Donors ≤ 54
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'}

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Related Compounds

1-propanaminium, n-(2-hydroxyethyl)-n,n-dimethyl-3-((3-sulfopropyl)((1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)sulfonyl)amino)-, inner salt
CID 162332
1-Propanaminium, N-(2-hydroxyethyl)-3-((2-hydroxy-3-sulfopropyl)((1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)sulfonyl)amino)-N,N-dimethyl-, hydroxide, sodium salt (1:1:1)
CID 174225
Sodium 3-((3-(dimethylamino)propyl)((tridecafluorohexyl)sulfonyl)amino)-2-hydroxy-1-propanesulfonate
CID 23674242
Sodium 3-(N-(3-(dimethylamino)propyl)heptadecafluorooctanesulfonamido)-2-hydroxypropane-1-sulfonate
CID 23674302
1-Propanesulfonic acid, 3-[hexyl[(1,1,2,2,3,3,4,4,4-nonafluorobutyl)sulfonyl]amino]-2-hydroxy-, ammonium salt (1:1)
CID 165364250
2-Hydroxy-N-(3-{(2-hydroxy-3-sulfopropyl)[(perfluoropentyl)sulfonyl]amino}propyl)-N,N-dimethyl-3-sulfo-1-propanaminium
CID 139594166
qaPFSMk n=3
CID 139594820
2-Hydroxy-N,N-dimethyl-3-sulfo-N-[3-[[(perfluoropentyl)sulfonyl]amino]propyl]-1-propanaminium
CID 139595189
2-Hydroxy-N-(3-{(2-hydroxy-3-sulfopropyl)[(perfluorohexyl)sulfonyl]amino}propyl)-N,N-dimethyl-3-sulfo-1-propanaminium
CID 139595279
2-Hydroxy-N,N-dimethyl-3-sulfo-N-[3-[[(perfluorohexyl)sulfonyl]amino]propyl]-1-propanaminium
CID 139596037
qaPFSMk n=2
CID 139596067
2-Hydroxy-N,N-dimethyl-3-sulfo-N-[3-[[(perfluoropropyl)sulfonyl]amino]propyl]-1-propanaminium
CID 139596167

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-3-sulfopropyl)-[3-[(2-hydroxy-3-sulfopropyl)-(1,1,2,2,2-pentafluoroethylsulfonyl)amino]propyl]-dimethylazanium?
The IUPAC name of (2-hydroxy-3-sulfopropyl)-[3-[(2-hydroxy-3-sulfopropyl)-(1,1,2,2,2-pentafluoroethylsulfonyl)amino]propyl]-dimethylazanium (CID 139596239) is (2-hydroxy-3-sulfopropyl)-[3-[(2-hydroxy-3-sulfopropyl)-(1,1,2,2,2-pentafluoroethylsulfonyl)amino]propyl]-dimethylazanium.
What is the SMILES notation for (2-hydroxy-3-sulfopropyl)-[3-[(2-hydroxy-3-sulfopropyl)-(1,1,2,2,2-pentafluoroethylsulfonyl)amino]propyl]-dimethylazanium?
The canonical SMILES for (2-hydroxy-3-sulfopropyl)-[3-[(2-hydroxy-3-sulfopropyl)-(1,1,2,2,2-pentafluoroethylsulfonyl)amino]propyl]-dimethylazanium is C[N+](C)(CCCN(CC(O)CS(=O)(=O)O)S(=O)(=O)C(F)(F)C(F)(F)F)CC(O)CS(=O)(=O)O.
What is the InChIKey of (2-hydroxy-3-sulfopropyl)-[3-[(2-hydroxy-3-sulfopropyl)-(1,1,2,2,2-pentafluoroethylsulfonyl)amino]propyl]-dimethylazanium?
The InChIKey is NJFRZAVEQXEECB-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H25F5N2O10S3/c1-20(2,7-11(22)9-32(26,27)28)5-3-4-19(6-10(21)8-31(23,24)25)33(29,30)13(17,18)12(14,15)16/h10-11,21-22H,3-9H2,1-2H3,(H-,23,24,25,26,27,28)/p+1.
What are the key properties of (2-hydroxy-3-sulfopropyl)-[3-[(2-hydroxy-3-sulfopropyl)-(1,1,2,2,2-pentafluoroethylsulfonyl)amino]propyl]-dimethylazanium?
(2-hydroxy-3-sulfopropyl)-[3-[(2-hydroxy-3-sulfopropyl)-(1,1,2,2,2-pentafluoroethylsulfonyl)amino]propyl]-dimethylazanium has a molecular weight of 561.55 g/mol, XLogP of -1.26, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-3-sulfopropyl)-[3-[(2-hydroxy-3-sulfopropyl)-(1,1,2,2,2-pentafluoroethylsulfonyl)amino]propyl]-dimethylazanium is sourced from PubChem (CID 139596239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).