bis(2-hydroxyethyl)-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,13-icosafluoro-2-hydroxy-12-(trifluoromethyl)tridecyl]-methylazanium

C19H19F23NO3+ — CID 21149803

IUPACbis(2-hydroxyethyl)-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,13-icosafluoro-2-hydroxy-12-(trifluoromethyl)tridecyl]-methylazanium
SMILESC[N+](CCO)(CCO)CC(O)CC(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)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C19H19F23NO3/c1-43(2-4-44,3-5-45)7-8(46)6-9(20,21)11(23,24)13(27,28)15(31,32)17(35,36)16(33,34)14(29,30)12(25,26)10(22,18(37,38)39)19(40,41)42/h8,44-46H,2-7H2,1H3/q+1
InChIKeyGQRHHQSDLQVIGL-UHFFFAOYSA-N
MW746.32 g/mol
LogP6.08
Rot. Bonds16

About bis(2-hydroxyethyl)-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,13-icosafluoro-2-hydroxy-12-(trifluoromethyl)tridecyl]-methylazanium

bis(2-hydroxyethyl)-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,13-icosafluoro-2-hydroxy-12-(trifluoromethyl)tridecyl]-methylazanium (PubChem CID 21149803) has the molecular formula C19H19F23NO3+ and a molecular weight of 746.32 g/mol. Its IUPAC name is bis(2-hydroxyethyl)-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,13-icosafluoro-2-hydroxy-12-(trifluoromethyl)tridecyl]-methylazanium.

Molecular Properties

Compound Namebis(2-hydroxyethyl)-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,13-icosafluoro-2-hydroxy-12-(trifluoromethyl)tridecyl]-methylazanium
PubChem CID21149803
Molecular FormulaC19H19F23NO3+
Molecular Weight746.32 g/mol
Exact Mass746.10
IUPAC Namebis(2-hydroxyethyl)-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,13-icosafluoro-2-hydroxy-12-(trifluoromethyl)tridecyl]-methylazanium
SMILESC[N+](CCO)(CCO)CC(O)CC(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)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C19H19F23NO3/c1-43(2-4-44,3-5-45)7-8(46)6-9(20,21)11(23,24)13(27,28)15(31,32)17(35,36)16(33,34)14(29,30)12(25,26)10(22,18(37,38)39)19(40,41)42/h8,44-46H,2-7H2,1H3/q+1
InChIKeyGQRHHQSDLQVIGL-UHFFFAOYSA-N
XLogP6.08
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.32
LogP ≤ 56.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2-hydroxyethyl)-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,13-icosafluoro-2-hydroxy-12-(trifluoromethyl)tridecyl]-methylazanium?
The IUPAC name of bis(2-hydroxyethyl)-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,13-icosafluoro-2-hydroxy-12-(trifluoromethyl)tridecyl]-methylazanium (CID 21149803) is bis(2-hydroxyethyl)-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,13-icosafluoro-2-hydroxy-12-(trifluoromethyl)tridecyl]-methylazanium.
What is the SMILES notation for bis(2-hydroxyethyl)-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,13-icosafluoro-2-hydroxy-12-(trifluoromethyl)tridecyl]-methylazanium?
The canonical SMILES for bis(2-hydroxyethyl)-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,13-icosafluoro-2-hydroxy-12-(trifluoromethyl)tridecyl]-methylazanium is C[N+](CCO)(CCO)CC(O)CC(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)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of bis(2-hydroxyethyl)-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,13-icosafluoro-2-hydroxy-12-(trifluoromethyl)tridecyl]-methylazanium?
The InChIKey is GQRHHQSDLQVIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F23NO3/c1-43(2-4-44,3-5-45)7-8(46)6-9(20,21)11(23,24)13(27,28)15(31,32)17(35,36)16(33,34)14(29,30)12(25,26)10(22,18(37,38)39)19(40,41)42/h8,44-46H,2-7H2,1H3/q+1.
What are the key properties of bis(2-hydroxyethyl)-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,13-icosafluoro-2-hydroxy-12-(trifluoromethyl)tridecyl]-methylazanium?
bis(2-hydroxyethyl)-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,13-icosafluoro-2-hydroxy-12-(trifluoromethyl)tridecyl]-methylazanium has a molecular weight of 746.32 g/mol, XLogP of 6.08, 16 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hydroxyethyl)-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,13-icosafluoro-2-hydroxy-12-(trifluoromethyl)tridecyl]-methylazanium is sourced from PubChem (CID 21149803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).