(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)-(carboxymethyl)-dimethylazanium

C21H17F25NO4+ — CID 162396524

IUPAC(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)-(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)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/p+1
InChIKeyIZXRNOAFEAEUKE-UHFFFAOYSA-O
MW822.32 g/mol
LogP8.02
Rot. Bonds17

About (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)-(carboxymethyl)-dimethylazanium

(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)-(carboxymethyl)-dimethylazanium (PubChem CID 162396524) has the molecular formula C21H17F25NO4+ and a molecular weight of 822.32 g/mol. Its IUPAC name is (2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-pentacosafluoropentadecyl)-(carboxymethyl)-dimethylazanium.

Molecular Properties

Compound Name(2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-pentacosafluoropentadecyl)-(carboxymethyl)-dimethylazanium
PubChem CID162396524
Molecular FormulaC21H17F25NO4+
Molecular Weight822.32 g/mol
Exact Mass822.08
IUPAC Name(2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-pentacosafluoropentadecyl)-(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)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/p+1
InChIKeyIZXRNOAFEAEUKE-UHFFFAOYSA-O
XLogP8.02
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.32
LogP ≤ 58.02
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-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-pentacosafluoropentadecyl)-(carboxymethyl)-dimethylazanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-pentacosafluoropentadecyl)-(carboxymethyl)-dimethylazanium?
The IUPAC name of (2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-pentacosafluoropentadecyl)-(carboxymethyl)-dimethylazanium (CID 162396524) is (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)-(carboxymethyl)-dimethylazanium.
What is the SMILES notation for (2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-pentacosafluoropentadecyl)-(carboxymethyl)-dimethylazanium?
The canonical SMILES for (2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-pentacosafluoropentadecyl)-(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)C(F)(F)C(F)(F)F)C[N+](C)(C)CC(=O)O.
What is the InChIKey of (2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-pentacosafluoropentadecyl)-(carboxymethyl)-dimethylazanium?
The InChIKey is IZXRNOAFEAEUKE-UHFFFAOYSA-O. 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/p+1.
What are the key properties of (2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-pentacosafluoropentadecyl)-(carboxymethyl)-dimethylazanium?
(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)-(carboxymethyl)-dimethylazanium has a molecular weight of 822.32 g/mol, XLogP of 8.02, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-pentacosafluoropentadecyl)-(carboxymethyl)-dimethylazanium is sourced from PubChem (CID 162396524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).