2-[dimethyl-(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-octacosafluoro-2-hydroxyheptadec-3-enyl)azaniumyl]acetate

C21H13F28NO3 — CID 165365044

IUPAC2-[dimethyl-(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-octacosafluoro-2-hydroxyheptadec-3-enyl)azaniumyl]acetate
SMILESC[N+](C)(CC(=O)[O-])CC(O)C=C(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
InChIInChI=1S/C21H13F28NO3/c1-50(2,5-8(52)53)4-6(51)3-7(22)9(23,24)10(25,26)11(27,28)12(29,30)13(31,32)14(33,34)15(35,36)16(37,38)17(39,40)18(41,42)19(43,44)20(45,46)21(47,48)49/h3,6,51H,4-5H2,1-2H3
InChIKeyVNUYCSBVDAIELM-UHFFFAOYSA-N
MW859.28 g/mol
LogP7.21
Rot. Bonds17

About 2-[dimethyl-(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-octacosafluoro-2-hydroxyheptadec-3-enyl)azaniumyl]acetate

2-[dimethyl-(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-octacosafluoro-2-hydroxyheptadec-3-enyl)azaniumyl]acetate (PubChem CID 165365044) has the molecular formula C21H13F28NO3 and a molecular weight of 859.28 g/mol. Its IUPAC name is 2-[dimethyl-(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-octacosafluoro-2-hydroxyheptadec-3-enyl)azaniumyl]acetate.

Molecular Properties

Compound Name2-[dimethyl-(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-octacosafluoro-2-hydroxyheptadec-3-enyl)azaniumyl]acetate
PubChem CID165365044
Molecular FormulaC21H13F28NO3
Molecular Weight859.28 g/mol
Exact Mass859.04
IUPAC Name2-[dimethyl-(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-octacosafluoro-2-hydroxyheptadec-3-enyl)azaniumyl]acetate
SMILESC[N+](C)(CC(=O)[O-])CC(O)C=C(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
InChIInChI=1S/C21H13F28NO3/c1-50(2,5-8(52)53)4-6(51)3-7(22)9(23,24)10(25,26)11(27,28)12(29,30)13(31,32)14(33,34)15(35,36)16(37,38)17(39,40)18(41,42)19(43,44)20(45,46)21(47,48)49/h3,6,51H,4-5H2,1-2H3
InChIKeyVNUYCSBVDAIELM-UHFFFAOYSA-N
XLogP7.21
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.28
LogP ≤ 57.21
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-[dimethyl-(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-octacosafluoro-2-hydroxyheptadec-3-enyl)azaniumyl]acetate with MolForge

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Related Compounds

1-(dimethylamino)-4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-tetracosafluoropentadec-3-en-2-ol
CID 165365028
2-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl(dimethyl)azaniumyl]acetate
CID 10460199
2-[5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-henicosafluorotetradecyl(dimethyl)azaniumyl]acetate
CID 165364242
2-[dimethyl(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)azaniumyl]acetate
CID 165364898
1-[1,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodec-2-enyl(methyl)amino]ethanol
CID 173422813
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecanoate
CID 22174013
2-[[(E)-2-hydroxyoct-4-enyl]-dimethylazaniumyl]acetate
CID 177423350
carboxymethyl-(2,3,3,4,4,5,5,6,6,6-decafluorohexyl)-dimethylazanium
CID 165364686
2-[3-[2-carboxyethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonyl)amino]propyl-dimethylazaniumyl]acetate
CID 165364649
lithium 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecanoate
CID 23704960
potassium 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate
CID 4253803
CID 71299621
CID 71299621

Frequently Asked Questions

What is the IUPAC name of 2-[dimethyl-(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-octacosafluoro-2-hydroxyheptadec-3-enyl)azaniumyl]acetate?
The IUPAC name of 2-[dimethyl-(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-octacosafluoro-2-hydroxyheptadec-3-enyl)azaniumyl]acetate (CID 165365044) is 2-[dimethyl-(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-octacosafluoro-2-hydroxyheptadec-3-enyl)azaniumyl]acetate.
What is the SMILES notation for 2-[dimethyl-(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-octacosafluoro-2-hydroxyheptadec-3-enyl)azaniumyl]acetate?
The canonical SMILES for 2-[dimethyl-(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-octacosafluoro-2-hydroxyheptadec-3-enyl)azaniumyl]acetate is C[N+](C)(CC(=O)[O-])CC(O)C=C(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.
What is the InChIKey of 2-[dimethyl-(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-octacosafluoro-2-hydroxyheptadec-3-enyl)azaniumyl]acetate?
The InChIKey is VNUYCSBVDAIELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F28NO3/c1-50(2,5-8(52)53)4-6(51)3-7(22)9(23,24)10(25,26)11(27,28)12(29,30)13(31,32)14(33,34)15(35,36)16(37,38)17(39,40)18(41,42)19(43,44)20(45,46)21(47,48)49/h3,6,51H,4-5H2,1-2H3.
What are the key properties of 2-[dimethyl-(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-octacosafluoro-2-hydroxyheptadec-3-enyl)azaniumyl]acetate?
2-[dimethyl-(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-octacosafluoro-2-hydroxyheptadec-3-enyl)azaniumyl]acetate has a molecular weight of 859.28 g/mol, XLogP of 7.21, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[dimethyl-(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-octacosafluoro-2-hydroxyheptadec-3-enyl)azaniumyl]acetate is sourced from PubChem (CID 165365044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).