2-[(2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-nonacosafluoroheptadecyl)-dimethylazaniumyl]acetate

C23H16F29NO4 — CID 165364919

IUPAC2-[(2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-nonacosafluoroheptadecyl)-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)C(F)(F)C(F)(F)F)C[N+](C)(C)CC(=O)[O-]
InChIInChI=1S/C23H16F29NO4/c1-7(54)57-8(5-53(2,3)6-9(55)56)4-10(24,25)11(26,27)12(28,29)13(30,31)14(32,33)15(34,35)16(36,37)17(38,39)18(40,41)19(42,43)20(44,45)21(46,47)22(48,49)23(50,51)52/h8H,4-6H2,1-3H3
InChIKeyGZOVOYMMCYHFJZ-UHFFFAOYSA-N
MW921.33 g/mol
LogP7.96
Rot. Bonds19

About 2-[(2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-nonacosafluoroheptadecyl)-dimethylazaniumyl]acetate

2-[(2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-nonacosafluoroheptadecyl)-dimethylazaniumyl]acetate (PubChem CID 165364919) has the molecular formula C23H16F29NO4 and a molecular weight of 921.33 g/mol. Its IUPAC name is 2-[(2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-nonacosafluoroheptadecyl)-dimethylazaniumyl]acetate.

Molecular Properties

Compound Name2-[(2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-nonacosafluoroheptadecyl)-dimethylazaniumyl]acetate
PubChem CID165364919
Molecular FormulaC23H16F29NO4
Molecular Weight921.33 g/mol
Exact Mass921.06
IUPAC Name2-[(2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-nonacosafluoroheptadecyl)-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)C(F)(F)C(F)(F)F)C[N+](C)(C)CC(=O)[O-]
InChIInChI=1S/C23H16F29NO4/c1-7(54)57-8(5-53(2,3)6-9(55)56)4-10(24,25)11(26,27)12(28,29)13(30,31)14(32,33)15(34,35)16(36,37)17(38,39)18(40,41)19(42,43)20(44,45)21(46,47)22(48,49)23(50,51)52/h8H,4-6H2,1-3H3
InChIKeyGZOVOYMMCYHFJZ-UHFFFAOYSA-N
XLogP7.96
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500921.33
LogP ≤ 57.96
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-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-nonacosafluoroheptadecyl)-dimethylazaniumyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-nonacosafluoroheptadecyl)-dimethylazaniumyl]acetate?
The IUPAC name of 2-[(2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-nonacosafluoroheptadecyl)-dimethylazaniumyl]acetate (CID 165364919) is 2-[(2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-nonacosafluoroheptadecyl)-dimethylazaniumyl]acetate.
What is the SMILES notation for 2-[(2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-nonacosafluoroheptadecyl)-dimethylazaniumyl]acetate?
The canonical SMILES for 2-[(2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-nonacosafluoroheptadecyl)-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)C(F)(F)C(F)(F)F)C[N+](C)(C)CC(=O)[O-].
What is the InChIKey of 2-[(2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-nonacosafluoroheptadecyl)-dimethylazaniumyl]acetate?
The InChIKey is GZOVOYMMCYHFJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F29NO4/c1-7(54)57-8(5-53(2,3)6-9(55)56)4-10(24,25)11(26,27)12(28,29)13(30,31)14(32,33)15(34,35)16(36,37)17(38,39)18(40,41)19(42,43)20(44,45)21(46,47)22(48,49)23(50,51)52/h8H,4-6H2,1-3H3.
What are the key properties of 2-[(2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-nonacosafluoroheptadecyl)-dimethylazaniumyl]acetate?
2-[(2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-nonacosafluoroheptadecyl)-dimethylazaniumyl]acetate has a molecular weight of 921.33 g/mol, XLogP of 7.96, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-nonacosafluoroheptadecyl)-dimethylazaniumyl]acetate is sourced from PubChem (CID 165364919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).