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

C17H17F17NO4+ — CID 11399386

IUPAC(2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)-(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)F)C[N+](C)(C)CC(=O)O
InChIInChI=1S/C17H16F17NO4/c1-7(36)39-8(5-35(2,3)6-9(37)38)4-10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)34/h8H,4-6H2,1-3H3/p+1
InChIKeyCWOVPVNOMRHIEW-UHFFFAOYSA-O
MW622.29 g/mol
LogP5.48
Rot. Bonds13

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

(2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)-(carboxymethyl)-dimethylazanium (PubChem CID 11399386) has the molecular formula C17H17F17NO4+ and a molecular weight of 622.29 g/mol. Its IUPAC name is (2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)-(carboxymethyl)-dimethylazanium.

Molecular Properties

Compound Name(2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)-(carboxymethyl)-dimethylazanium
PubChem CID11399386
Molecular FormulaC17H17F17NO4+
Molecular Weight622.29 g/mol
Exact Mass622.09
IUPAC Name(2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)-(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)F)C[N+](C)(C)CC(=O)O
InChIInChI=1S/C17H16F17NO4/c1-7(36)39-8(5-35(2,3)6-9(37)38)4-10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)34/h8H,4-6H2,1-3H3/p+1
InChIKeyCWOVPVNOMRHIEW-UHFFFAOYSA-O
XLogP5.48
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.29
LogP ≤ 55.48
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'}

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Frequently Asked Questions

What is the IUPAC name of (2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)-(carboxymethyl)-dimethylazanium?
The IUPAC name of (2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)-(carboxymethyl)-dimethylazanium (CID 11399386) is (2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)-(carboxymethyl)-dimethylazanium.
What is the SMILES notation for (2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)-(carboxymethyl)-dimethylazanium?
The canonical SMILES for (2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)-(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)F)C[N+](C)(C)CC(=O)O.
What is the InChIKey of (2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)-(carboxymethyl)-dimethylazanium?
The InChIKey is CWOVPVNOMRHIEW-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H16F17NO4/c1-7(36)39-8(5-35(2,3)6-9(37)38)4-10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)34/h8H,4-6H2,1-3H3/p+1.
What are the key properties of (2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)-(carboxymethyl)-dimethylazanium?
(2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)-(carboxymethyl)-dimethylazanium has a molecular weight of 622.29 g/mol, XLogP of 5.48, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)-(carboxymethyl)-dimethylazanium is sourced from PubChem (CID 11399386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).