(2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecyl)-(carboxymethyl)-dimethylazanium

C19H17F21NO4+ — CID 11251134

IUPAC(2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecyl)-(carboxymethyl)-dimethylazanium
SMILESCC(=O)OC(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)(F)C(F)(F)F)C[N+](C)(C)CC(=O)O
InChIInChI=1S/C19H16F21NO4/c1-7(42)45-8(5-41(2,3)6-9(43)44)4-10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)16(32,33)17(34,35)18(36,37)19(38,39)40/h8H,4-6H2,1-3H3/p+1
InChIKeyVENRIHNVCXWKOG-UHFFFAOYSA-O
MW722.31 g/mol
LogP6.75
Rot. Bonds15

About (2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecyl)-(carboxymethyl)-dimethylazanium

(2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecyl)-(carboxymethyl)-dimethylazanium (PubChem CID 11251134) has the molecular formula C19H17F21NO4+ and a molecular weight of 722.31 g/mol. Its IUPAC name is (2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecyl)-(carboxymethyl)-dimethylazanium.

Molecular Properties

Compound Name(2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecyl)-(carboxymethyl)-dimethylazanium
PubChem CID11251134
Molecular FormulaC19H17F21NO4+
Molecular Weight722.31 g/mol
Exact Mass722.08
IUPAC Name(2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecyl)-(carboxymethyl)-dimethylazanium
SMILESCC(=O)OC(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)(F)C(F)(F)F)C[N+](C)(C)CC(=O)O
InChIInChI=1S/C19H16F21NO4/c1-7(42)45-8(5-41(2,3)6-9(43)44)4-10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)16(32,33)17(34,35)18(36,37)19(38,39)40/h8H,4-6H2,1-3H3/p+1
InChIKeyVENRIHNVCXWKOG-UHFFFAOYSA-O
XLogP6.75
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.31
LogP ≤ 56.75
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-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecyl)-(carboxymethyl)-dimethylazanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecyl)-(carboxymethyl)-dimethylazanium?
The IUPAC name of (2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecyl)-(carboxymethyl)-dimethylazanium (CID 11251134) is (2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecyl)-(carboxymethyl)-dimethylazanium.
What is the SMILES notation for (2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecyl)-(carboxymethyl)-dimethylazanium?
The canonical SMILES for (2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecyl)-(carboxymethyl)-dimethylazanium is CC(=O)OC(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)(F)C(F)(F)F)C[N+](C)(C)CC(=O)O.
What is the InChIKey of (2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecyl)-(carboxymethyl)-dimethylazanium?
The InChIKey is VENRIHNVCXWKOG-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H16F21NO4/c1-7(42)45-8(5-41(2,3)6-9(43)44)4-10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)16(32,33)17(34,35)18(36,37)19(38,39)40/h8H,4-6H2,1-3H3/p+1.
What are the key properties of (2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecyl)-(carboxymethyl)-dimethylazanium?
(2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecyl)-(carboxymethyl)-dimethylazanium has a molecular weight of 722.31 g/mol, XLogP of 6.75, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecyl)-(carboxymethyl)-dimethylazanium is sourced from PubChem (CID 11251134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).