carboxy-dimethyl-(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-pentacosafluoro-2-hydroxypentadecyl)azanium

C18H13F25NO3+ — CID 165365001

IUPACcarboxy-dimethyl-(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-pentacosafluoro-2-hydroxypentadecyl)azanium
SMILESC[N+](C)(CC(O)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(=O)O
InChIInChI=1S/C18H12F25NO3/c1-44(2,6(46)47)4-5(45)3-7(19,20)8(21,22)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)43/h5,45H,3-4H2,1-2H3/p+1
InChIKeyWWRFHJKAEMPKDW-UHFFFAOYSA-O
MW766.26 g/mol
LogP8.04
Rot. Bonds14

About carboxy-dimethyl-(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-pentacosafluoro-2-hydroxypentadecyl)azanium

carboxy-dimethyl-(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-pentacosafluoro-2-hydroxypentadecyl)azanium (PubChem CID 165365001) has the molecular formula C18H13F25NO3+ and a molecular weight of 766.26 g/mol. Its IUPAC name is carboxy-dimethyl-(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-pentacosafluoro-2-hydroxypentadecyl)azanium.

Molecular Properties

Compound Namecarboxy-dimethyl-(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-pentacosafluoro-2-hydroxypentadecyl)azanium
PubChem CID165365001
Molecular FormulaC18H13F25NO3+
Molecular Weight766.26 g/mol
Exact Mass766.05
IUPAC Namecarboxy-dimethyl-(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-pentacosafluoro-2-hydroxypentadecyl)azanium
SMILESC[N+](C)(CC(O)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(=O)O
InChIInChI=1S/C18H12F25NO3/c1-44(2,6(46)47)4-5(45)3-7(19,20)8(21,22)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)43/h5,45H,3-4H2,1-2H3/p+1
InChIKeyWWRFHJKAEMPKDW-UHFFFAOYSA-O
XLogP8.04
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.26
LogP ≤ 58.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze carboxy-dimethyl-(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-pentacosafluoro-2-hydroxypentadecyl)azanium with MolForge

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Related Compounds

(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluoro-2-hydroxytridecyl)-bis(2-hydroxyethyl)-methylazanium iodide
CID 21149713
trimethyl-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23-tetracontafluoro-2-hydroxy-23-sulfanyltricosyl)azanium
CID 122396196
azanium 2-[methyl-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonyl)amino]acetic acid
CID 102295547
8,8,9,9,10,10,11,11,12,12,13,13,13-tridecafluorotridecane-1,6-diol
CID 162348481
bis(2-fluoroprop-2-enoic acid);4,4,5,5,6,6,7,7,8,8,8-undecafluorooctane-1,2-diol
CID 158981525
2-methylprop-2-enoic acid;4,4,5,5,6,6,7,7,7-nonafluoroheptane-1,2-diol
CID 87169418
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecane-1,2-diol;methane
CID 159263561
[2-hydroxy-3-(1,3,3,4,4,5,5,6,6,7,7,8,8,8-tetradecafluorooctylsulfanyl)propyl]-trimethylazanium chloride
CID 88717550
1-(dimethylamino)-4,4,5,5,6,6,7,7,7-nonafluoroheptan-2-ol
CID 138396345
bis(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-nonacosafluoro-2-hydroxyheptadecyl) (Z)-but-2-enedioate
CID 102118584
(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-hydroxyoctyl) acetate
CID 170053475
7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-henicosafluorohexadec-1-en-5-ol
CID 154477196

Frequently Asked Questions

What is the IUPAC name of carboxy-dimethyl-(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-pentacosafluoro-2-hydroxypentadecyl)azanium?
The IUPAC name of carboxy-dimethyl-(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-pentacosafluoro-2-hydroxypentadecyl)azanium (CID 165365001) is carboxy-dimethyl-(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-pentacosafluoro-2-hydroxypentadecyl)azanium.
What is the SMILES notation for carboxy-dimethyl-(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-pentacosafluoro-2-hydroxypentadecyl)azanium?
The canonical SMILES for carboxy-dimethyl-(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-pentacosafluoro-2-hydroxypentadecyl)azanium is C[N+](C)(CC(O)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(=O)O.
What is the InChIKey of carboxy-dimethyl-(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-pentacosafluoro-2-hydroxypentadecyl)azanium?
The InChIKey is WWRFHJKAEMPKDW-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H12F25NO3/c1-44(2,6(46)47)4-5(45)3-7(19,20)8(21,22)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)43/h5,45H,3-4H2,1-2H3/p+1.
What are the key properties of carboxy-dimethyl-(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-pentacosafluoro-2-hydroxypentadecyl)azanium?
carboxy-dimethyl-(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-pentacosafluoro-2-hydroxypentadecyl)azanium has a molecular weight of 766.26 g/mol, XLogP of 8.04, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carboxy-dimethyl-(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-pentacosafluoro-2-hydroxypentadecyl)azanium is sourced from PubChem (CID 165365001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).