(2-hydroxy-3-sulfopropyl)-dimethyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium

C10H20F3N2O5S+ — CID 130266617

IUPAC(2-hydroxy-3-sulfopropyl)-dimethyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium
SMILESC[N+](C)(CCCNC(=O)C(F)(F)F)CC(O)CS(=O)(=O)O
InChIInChI=1S/C10H19F3N2O5S/c1-15(2,6-8(16)7-21(18,19)20)5-3-4-14-9(17)10(11,12)13/h8,16H,3-7H2,1-2H3,(H-,14,17,18,19,20)/p+1
InChIKeyMMFVIAOAFSMZNT-UHFFFAOYSA-O
MW337.34 g/mol
LogP-0.62
Rot. Bonds8

About (2-hydroxy-3-sulfopropyl)-dimethyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium

(2-hydroxy-3-sulfopropyl)-dimethyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium (PubChem CID 130266617) has the molecular formula C10H20F3N2O5S+ and a molecular weight of 337.34 g/mol. Its IUPAC name is (2-hydroxy-3-sulfopropyl)-dimethyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium.

Molecular Properties

Compound Name(2-hydroxy-3-sulfopropyl)-dimethyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium
PubChem CID130266617
Molecular FormulaC10H20F3N2O5S+
Molecular Weight337.34 g/mol
Exact Mass337.10
IUPAC Name(2-hydroxy-3-sulfopropyl)-dimethyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium
SMILESC[N+](C)(CCCNC(=O)C(F)(F)F)CC(O)CS(=O)(=O)O
InChIInChI=1S/C10H19F3N2O5S/c1-15(2,6-8(16)7-21(18,19)20)5-3-4-14-9(17)10(11,12)13/h8,16H,3-7H2,1-2H3,(H-,14,17,18,19,20)/p+1
InChIKeyMMFVIAOAFSMZNT-UHFFFAOYSA-O
XLogP-0.62
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 5-0.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_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

Dimethyl-(3-sulfopropyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium
CID 130266435
3-(Carbonofluoridoylamino)propyl-(2-hydroxy-3-sulfopropyl)-dimethylazanium
CID 130266440
Dimethyl-(4-sulfobutyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium
CID 130266454
(2-Hydroxy-3-sulfopropyl)-dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azanium
CID 130266557
3-(Carbonofluoridoylamino)propyl-(1-hydroxy-3-sulfopropan-2-yl)-dimethylazanium
CID 130266628
(2-Hydroxy-2-sulfopropyl)-dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azanium
CID 130266715
Dimethyl-(3-sulfobutyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium
CID 130266720
3-[3-(Carbonofluoridoylamino)propyl-dimethylazaniumyl]-2-hydroxypropane-1-sulfonate
CID 140799653
3-[Dimethyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azaniumyl]-2-hydroxypropane-1-sulfonate
CID 140799751
3-[Dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azaniumyl]-2-hydroxypropane-1-sulfonate
CID 140799765
1-[Dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azaniumyl]-2-hydroxypropane-2-sulfonate
CID 140799774
3-[dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azaniumyl]-2-hydroxypropane-1-sulfonate;1-fluoro-N,N-dimethylmethanamine
CID 158966566

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-3-sulfopropyl)-dimethyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium?
The IUPAC name of (2-hydroxy-3-sulfopropyl)-dimethyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium (CID 130266617) is (2-hydroxy-3-sulfopropyl)-dimethyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium.
What is the SMILES notation for (2-hydroxy-3-sulfopropyl)-dimethyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium?
The canonical SMILES for (2-hydroxy-3-sulfopropyl)-dimethyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium is C[N+](C)(CCCNC(=O)C(F)(F)F)CC(O)CS(=O)(=O)O.
What is the InChIKey of (2-hydroxy-3-sulfopropyl)-dimethyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium?
The InChIKey is MMFVIAOAFSMZNT-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H19F3N2O5S/c1-15(2,6-8(16)7-21(18,19)20)5-3-4-14-9(17)10(11,12)13/h8,16H,3-7H2,1-2H3,(H-,14,17,18,19,20)/p+1.
What are the key properties of (2-hydroxy-3-sulfopropyl)-dimethyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium?
(2-hydroxy-3-sulfopropyl)-dimethyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium has a molecular weight of 337.34 g/mol, XLogP of -0.62, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-3-sulfopropyl)-dimethyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium is sourced from PubChem (CID 130266617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).