2-carboxyethyl-[3-[(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-hydroxyundecyl)amino]propyl]-dimethylazanium

C19H24F17N2O3+ — CID 3022245

IUPAC2-carboxyethyl-[3-[(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-hydroxyundecyl)amino]propyl]-dimethylazanium
SMILESC[N+](C)(CCCNCC(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)F)CCC(=O)O
InChIInChI=1S/C19H23F17N2O3/c1-38(2,7-4-11(40)41)6-3-5-37-9-10(39)8-12(20,21)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)36/h10,37,39H,3-9H2,1-2H3/p+1
InChIKeyIYAILADQVOJMHN-UHFFFAOYSA-O
MW651.38 g/mol
LogP5.28
Rot. Bonds17

About 2-carboxyethyl-[3-[(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-hydroxyundecyl)amino]propyl]-dimethylazanium

2-carboxyethyl-[3-[(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-hydroxyundecyl)amino]propyl]-dimethylazanium (PubChem CID 3022245) has the molecular formula C19H24F17N2O3+ and a molecular weight of 651.38 g/mol. Its IUPAC name is 2-carboxyethyl-[3-[(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-hydroxyundecyl)amino]propyl]-dimethylazanium.

Molecular Properties

Compound Name2-carboxyethyl-[3-[(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-hydroxyundecyl)amino]propyl]-dimethylazanium
PubChem CID3022245
Molecular FormulaC19H24F17N2O3+
Molecular Weight651.38 g/mol
Exact Mass651.15
IUPAC Name2-carboxyethyl-[3-[(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-hydroxyundecyl)amino]propyl]-dimethylazanium
SMILESC[N+](C)(CCCNCC(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)F)CCC(=O)O
InChIInChI=1S/C19H23F17N2O3/c1-38(2,7-4-11(40)41)6-3-5-37-9-10(39)8-12(20,21)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)36/h10,37,39H,3-9H2,1-2H3/p+1
InChIKeyIYAILADQVOJMHN-UHFFFAOYSA-O
XLogP5.28
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.38
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-carboxyethyl-[3-[(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-hydroxyundecyl)amino]propyl]-dimethylazanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-carboxyethyl-[3-[(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-hydroxyundecyl)amino]propyl]-dimethylazanium?
The IUPAC name of 2-carboxyethyl-[3-[(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-hydroxyundecyl)amino]propyl]-dimethylazanium (CID 3022245) is 2-carboxyethyl-[3-[(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-hydroxyundecyl)amino]propyl]-dimethylazanium.
What is the SMILES notation for 2-carboxyethyl-[3-[(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-hydroxyundecyl)amino]propyl]-dimethylazanium?
The canonical SMILES for 2-carboxyethyl-[3-[(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-hydroxyundecyl)amino]propyl]-dimethylazanium is C[N+](C)(CCCNCC(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)F)CCC(=O)O.
What is the InChIKey of 2-carboxyethyl-[3-[(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-hydroxyundecyl)amino]propyl]-dimethylazanium?
The InChIKey is IYAILADQVOJMHN-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H23F17N2O3/c1-38(2,7-4-11(40)41)6-3-5-37-9-10(39)8-12(20,21)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)36/h10,37,39H,3-9H2,1-2H3/p+1.
What are the key properties of 2-carboxyethyl-[3-[(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-hydroxyundecyl)amino]propyl]-dimethylazanium?
2-carboxyethyl-[3-[(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-hydroxyundecyl)amino]propyl]-dimethylazanium has a molecular weight of 651.38 g/mol, XLogP of 5.28, 17 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxyethyl-[3-[(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-hydroxyundecyl)amino]propyl]-dimethylazanium is sourced from PubChem (CID 3022245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).