(2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)-(carboxymethyl)-dimethylazanium

C15H17F13NO4+ — CID 11455201

IUPAC(2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)-(carboxymethyl)-dimethylazanium
SMILESCC(=O)OC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C[N+](C)(C)CC(=O)O
InChIInChI=1S/C15H16F13NO4/c1-7(30)33-8(5-29(2,3)6-9(31)32)4-10(16,17)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)28/h8H,4-6H2,1-3H3/p+1
InChIKeyBHELWQYUDBSDSY-UHFFFAOYSA-O
MW522.28 g/mol
LogP4.21
Rot. Bonds11

About (2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)-(carboxymethyl)-dimethylazanium

(2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)-(carboxymethyl)-dimethylazanium (PubChem CID 11455201) has the molecular formula C15H17F13NO4+ and a molecular weight of 522.28 g/mol. Its IUPAC name is (2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)-(carboxymethyl)-dimethylazanium.

Molecular Properties

Compound Name(2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)-(carboxymethyl)-dimethylazanium
PubChem CID11455201
Molecular FormulaC15H17F13NO4+
Molecular Weight522.28 g/mol
Exact Mass522.09
IUPAC Name(2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)-(carboxymethyl)-dimethylazanium
SMILESCC(=O)OC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C[N+](C)(C)CC(=O)O
InChIInChI=1S/C15H16F13NO4/c1-7(30)33-8(5-29(2,3)6-9(31)32)4-10(16,17)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)28/h8H,4-6H2,1-3H3/p+1
InChIKeyBHELWQYUDBSDSY-UHFFFAOYSA-O
XLogP4.21
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.28
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)-(carboxymethyl)-dimethylazanium with MolForge

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Related Compounds

Potassium N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-hydroxyundecyl)-N-methylglycinate
CID 44146146
2-[(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Heptadecafluoro-2-hydroxyundecyl)-methylamino]acetic acid
CID 44146147
2a{[2a(Acetyloxy)a3-(perfluorododecyl)propyl]dimethylazaniumyl}acetate
CID 162396523
2-(Acetyloxy)-N-(carboxymethyl)-N,N-dimethyl-3-(perfluorohexadecyl)-1-propanaminium
CID 162396598
(4,4,6,6,7,7,8,8,9,9,9-Undecafluoro-1-morpholin-4-ylnonan-2-yl) acetate
CID 58855412
(4,4,6,6,7,7,8,8,9,9,10,10,12,12,13,13,13-Heptadecafluoro-1-morpholin-4-yltridecan-2-yl) acetate
CID 58855465
(4,4,6,6,7,7,8,8,9,9,10,10,11,11,11-Pentadecafluoro-1-morpholin-4-ylundecan-2-yl) acetate
CID 58855508
Octan-2-yl 2-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)acetate
CID 88344286
2-acetyloxy-N-butyl-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-N-methylnonan-1-amine oxide
CID 88644313
[1-(Dimethylamino)-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononan-2-yl] acetate
CID 88644871
2-acetyloxy-N,N-diethyl-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononan-1-amine oxide
CID 88644929
(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Heptadecafluoro-1-piperidin-1-ylundecan-2-yl) acetate
CID 88645083

Frequently Asked Questions

What is the IUPAC name of (2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)-(carboxymethyl)-dimethylazanium?
The IUPAC name of (2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)-(carboxymethyl)-dimethylazanium (CID 11455201) is (2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)-(carboxymethyl)-dimethylazanium.
What is the SMILES notation for (2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)-(carboxymethyl)-dimethylazanium?
The canonical SMILES for (2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)-(carboxymethyl)-dimethylazanium is CC(=O)OC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C[N+](C)(C)CC(=O)O.
What is the InChIKey of (2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)-(carboxymethyl)-dimethylazanium?
The InChIKey is BHELWQYUDBSDSY-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H16F13NO4/c1-7(30)33-8(5-29(2,3)6-9(31)32)4-10(16,17)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)28/h8H,4-6H2,1-3H3/p+1.
What are the key properties of (2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)-(carboxymethyl)-dimethylazanium?
(2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)-(carboxymethyl)-dimethylazanium has a molecular weight of 522.28 g/mol, XLogP of 4.21, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)-(carboxymethyl)-dimethylazanium is sourced from PubChem (CID 11455201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).