2-[(2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecyl)-dimethylazaniumyl]acetate

C19H16F21NO4 — CID 11251133

IUPAC2-[(2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecyl)-dimethylazaniumyl]acetate
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
InChIKeyVENRIHNVCXWKOG-UHFFFAOYSA-N
MW721.30 g/mol
LogP5.41
Rot. Bonds15

About 2-[(2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecyl)-dimethylazaniumyl]acetate

2-[(2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecyl)-dimethylazaniumyl]acetate (PubChem CID 11251133) has the molecular formula C19H16F21NO4 and a molecular weight of 721.30 g/mol. Its IUPAC name is 2-[(2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecyl)-dimethylazaniumyl]acetate.

Molecular Properties

Compound Name2-[(2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecyl)-dimethylazaniumyl]acetate
PubChem CID11251133
Molecular FormulaC19H16F21NO4
Molecular Weight721.30 g/mol
Exact Mass721.07
IUPAC Name2-[(2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecyl)-dimethylazaniumyl]acetate
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
InChIKeyVENRIHNVCXWKOG-UHFFFAOYSA-N
XLogP5.41
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.30
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecyl)-dimethylazaniumyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecyl)-dimethylazaniumyl]acetate?
The IUPAC name of 2-[(2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecyl)-dimethylazaniumyl]acetate (CID 11251133) is 2-[(2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecyl)-dimethylazaniumyl]acetate.
What is the SMILES notation for 2-[(2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecyl)-dimethylazaniumyl]acetate?
The canonical SMILES for 2-[(2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecyl)-dimethylazaniumyl]acetate 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-[(2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecyl)-dimethylazaniumyl]acetate?
The InChIKey is VENRIHNVCXWKOG-UHFFFAOYSA-N. 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.
What are the key properties of 2-[(2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecyl)-dimethylazaniumyl]acetate?
2-[(2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecyl)-dimethylazaniumyl]acetate has a molecular weight of 721.30 g/mol, XLogP of 5.41, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecyl)-dimethylazaniumyl]acetate is sourced from PubChem (CID 11251133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).