2-[(2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-pentacosafluoropentadecyl)-dimethylazaniumyl]acetate

C21H16F25NO4 — CID 162396523

IUPAC2-[(2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-pentacosafluoropentadecyl)-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)C(F)(F)C(F)(F)F)C[N+](C)(C)CC(=O)[O-]
InChIInChI=1S/C21H16F25NO4/c1-7(48)51-8(5-47(2,3)6-9(49)50)4-10(22,23)11(24,25)12(26,27)13(28,29)14(30,31)15(32,33)16(34,35)17(36,37)18(38,39)19(40,41)20(42,43)21(44,45)46/h8H,4-6H2,1-3H3
InChIKeyIZXRNOAFEAEUKE-UHFFFAOYSA-N
MW821.31 g/mol
LogP6.69
Rot. Bonds17

About 2-[(2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-pentacosafluoropentadecyl)-dimethylazaniumyl]acetate

2-[(2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-pentacosafluoropentadecyl)-dimethylazaniumyl]acetate (PubChem CID 162396523) has the molecular formula C21H16F25NO4 and a molecular weight of 821.31 g/mol. Its IUPAC name is 2-[(2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-pentacosafluoropentadecyl)-dimethylazaniumyl]acetate.

Molecular Properties

Compound Name2-[(2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-pentacosafluoropentadecyl)-dimethylazaniumyl]acetate
PubChem CID162396523
Molecular FormulaC21H16F25NO4
Molecular Weight821.31 g/mol
Exact Mass821.07
IUPAC Name2-[(2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-pentacosafluoropentadecyl)-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)C(F)(F)C(F)(F)F)C[N+](C)(C)CC(=O)[O-]
InChIInChI=1S/C21H16F25NO4/c1-7(48)51-8(5-47(2,3)6-9(49)50)4-10(22,23)11(24,25)12(26,27)13(28,29)14(30,31)15(32,33)16(34,35)17(36,37)18(38,39)19(40,41)20(42,43)21(44,45)46/h8H,4-6H2,1-3H3
InChIKeyIZXRNOAFEAEUKE-UHFFFAOYSA-N
XLogP6.69
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.31
LogP ≤ 56.69
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-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-pentacosafluoropentadecyl)-dimethylazaniumyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-pentacosafluoropentadecyl)-dimethylazaniumyl]acetate?
The IUPAC name of 2-[(2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-pentacosafluoropentadecyl)-dimethylazaniumyl]acetate (CID 162396523) is 2-[(2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-pentacosafluoropentadecyl)-dimethylazaniumyl]acetate.
What is the SMILES notation for 2-[(2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-pentacosafluoropentadecyl)-dimethylazaniumyl]acetate?
The canonical SMILES for 2-[(2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-pentacosafluoropentadecyl)-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)C(F)(F)C(F)(F)F)C[N+](C)(C)CC(=O)[O-].
What is the InChIKey of 2-[(2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-pentacosafluoropentadecyl)-dimethylazaniumyl]acetate?
The InChIKey is IZXRNOAFEAEUKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F25NO4/c1-7(48)51-8(5-47(2,3)6-9(49)50)4-10(22,23)11(24,25)12(26,27)13(28,29)14(30,31)15(32,33)16(34,35)17(36,37)18(38,39)19(40,41)20(42,43)21(44,45)46/h8H,4-6H2,1-3H3.
What are the key properties of 2-[(2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-pentacosafluoropentadecyl)-dimethylazaniumyl]acetate?
2-[(2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-pentacosafluoropentadecyl)-dimethylazaniumyl]acetate has a molecular weight of 821.31 g/mol, XLogP of 6.69, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-pentacosafluoropentadecyl)-dimethylazaniumyl]acetate is sourced from PubChem (CID 162396523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).