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

C17H24F15N2O6S2+ — CID 139595892

IUPAC2-hydroxyethyl-dimethyl-[3-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonyl(3-sulfopropyl)amino]propyl]azanium
SMILESC[N+](C)(CCO)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
InChIInChI=1S/C17H23F15N2O6S2/c1-34(2,8-9-35)7-3-5-33(6-4-10-41(36,37)38)42(39,40)17(31,32)15(26,27)13(22,23)11(18,19)12(20,21)14(24,25)16(28,29)30/h35H,3-10H2,1-2H3/p+1
InChIKeyLGHFBKYMMQYVND-UHFFFAOYSA-O
MW701.49 g/mol
LogP3.69
Rot. Bonds17

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

2-hydroxyethyl-dimethyl-[3-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonyl(3-sulfopropyl)amino]propyl]azanium (PubChem CID 139595892) has the molecular formula C17H24F15N2O6S2+ and a molecular weight of 701.49 g/mol. Its IUPAC name is 2-hydroxyethyl-dimethyl-[3-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonyl(3-sulfopropyl)amino]propyl]azanium.

Molecular Properties

Compound Name2-hydroxyethyl-dimethyl-[3-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonyl(3-sulfopropyl)amino]propyl]azanium
PubChem CID139595892
Molecular FormulaC17H24F15N2O6S2+
Molecular Weight701.49 g/mol
Exact Mass701.08
IUPAC Name2-hydroxyethyl-dimethyl-[3-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonyl(3-sulfopropyl)amino]propyl]azanium
SMILESC[N+](C)(CCO)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
InChIInChI=1S/C17H23F15N2O6S2/c1-34(2,8-9-35)7-3-5-33(6-4-10-41(36,37)38)42(39,40)17(31,32)15(26,27)13(22,23)11(18,19)12(20,21)14(24,25)16(28,29)30/h35H,3-10H2,1-2H3/p+1
InChIKeyLGHFBKYMMQYVND-UHFFFAOYSA-O
XLogP3.69
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500701.49
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl-dimethyl-[3-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonyl(3-sulfopropyl)amino]propyl]azanium?
The IUPAC name of 2-hydroxyethyl-dimethyl-[3-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonyl(3-sulfopropyl)amino]propyl]azanium (CID 139595892) is 2-hydroxyethyl-dimethyl-[3-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonyl(3-sulfopropyl)amino]propyl]azanium.
What is the SMILES notation for 2-hydroxyethyl-dimethyl-[3-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonyl(3-sulfopropyl)amino]propyl]azanium?
The canonical SMILES for 2-hydroxyethyl-dimethyl-[3-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonyl(3-sulfopropyl)amino]propyl]azanium is C[N+](C)(CCO)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.
What is the InChIKey of 2-hydroxyethyl-dimethyl-[3-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonyl(3-sulfopropyl)amino]propyl]azanium?
The InChIKey is LGHFBKYMMQYVND-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H23F15N2O6S2/c1-34(2,8-9-35)7-3-5-33(6-4-10-41(36,37)38)42(39,40)17(31,32)15(26,27)13(22,23)11(18,19)12(20,21)14(24,25)16(28,29)30/h35H,3-10H2,1-2H3/p+1.
What are the key properties of 2-hydroxyethyl-dimethyl-[3-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonyl(3-sulfopropyl)amino]propyl]azanium?
2-hydroxyethyl-dimethyl-[3-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonyl(3-sulfopropyl)amino]propyl]azanium has a molecular weight of 701.49 g/mol, XLogP of 3.69, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl-dimethyl-[3-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonyl(3-sulfopropyl)amino]propyl]azanium is sourced from PubChem (CID 139595892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).