azanium 2-[methyl-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonyl)amino]acetic acid

C12H16F13N2O3+ — CID 102295547

IUPACazanium 2-[methyl-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonyl)amino]acetic acid
SMILESCN(CC(=O)O)CC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[NH4+]
InChIInChI=1S/C12H12F13NO3.H3N/c1-26(4-6(28)29)3-5(27)2-7(13,14)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25;/h5,27H,2-4H2,1H3,(H,28,29);1H3/p+1
InChIKeyOVGPSQSDKOCGIY-UHFFFAOYSA-O
MW483.25 g/mol
LogP3.87
Rot. Bonds10

About azanium 2-[methyl-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonyl)amino]acetic acid

azanium 2-[methyl-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonyl)amino]acetic acid (PubChem CID 102295547) has the molecular formula C12H16F13N2O3+ and a molecular weight of 483.25 g/mol. Its IUPAC name is azanium 2-[methyl-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonyl)amino]acetic acid.

Molecular Properties

Compound Nameazanium 2-[methyl-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonyl)amino]acetic acid
PubChem CID102295547
Molecular FormulaC12H16F13N2O3+
Molecular Weight483.25 g/mol
Exact Mass483.09
IUPAC Nameazanium 2-[methyl-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonyl)amino]acetic acid
SMILESCN(CC(=O)O)CC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[NH4+]
InChIInChI=1S/C12H12F13NO3.H3N/c1-26(4-6(28)29)3-5(27)2-7(13,14)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25;/h5,27H,2-4H2,1H3,(H,28,29);1H3/p+1
InChIKeyOVGPSQSDKOCGIY-UHFFFAOYSA-O
XLogP3.87
TPSA97.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.25
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze azanium 2-[methyl-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonyl)amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Potassium N-(4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-2-hydroxy-10-(trifluoromethyl)undecyl)-N-methylaminoacetate
CID 44145703
Potassium N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-hydroxyundecyl)-N-methylglycinate
CID 44146146
2-[[4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-Hexadecafluoro-2-hydroxy-10-(trifluoromethyl)undecyl]-methylamino]acetic acid
CID 44145704
2-[(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Heptadecafluoro-2-hydroxyundecyl)-methylamino]acetic acid
CID 44146147
2-(Acetyloxy)-N-(carboxymethyl)-N,N-dimethyl-3-(perfluorohexadecyl)-1-propanaminium
CID 162396598
2-[4,10-Bis(carboxymethyl)-7-(1,1,1,2,2,3,3,4,4,5,5,6,6,8,11,11,12,12,13,13,14,14,15,15,16,16,16-heptacosafluoro-9-hydroxyhexadecan-8-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 21261977
2-[4,10-Bis(carboxymethyl)-7-(1,1,1,2,2,3,3,4,4,5,5,6,6,11,11,12,12,13,13,14,14,15,15,16,16,16-hexacosafluoro-9-hydroxyhexadecan-8-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 22352679
2-[4,7-Bis(carboxymethyl)-10-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 22352693
1-Dodecanaminium, N-(carboxymethyl)-2-hydroxy-N,N-dimethyl-, inner salt
CID 71587202
2-[2-Hydroxyhexadecyl(dimethyl)azaniumyl]acetate
CID 88682145
sodium N-(2-hydroxydodecyl)sarcosinate
CID 102330391
(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluoro-2-hydroxydecyl)-dimethyl-[2-oxo-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)ethyl]azanium bromide
CID 10909239

Frequently Asked Questions

What is the IUPAC name of azanium 2-[methyl-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonyl)amino]acetic acid?
The IUPAC name of azanium 2-[methyl-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonyl)amino]acetic acid (CID 102295547) is azanium 2-[methyl-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonyl)amino]acetic acid.
What is the SMILES notation for azanium 2-[methyl-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonyl)amino]acetic acid?
The canonical SMILES for azanium 2-[methyl-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonyl)amino]acetic acid is CN(CC(=O)O)CC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[NH4+].
What is the InChIKey of azanium 2-[methyl-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonyl)amino]acetic acid?
The InChIKey is OVGPSQSDKOCGIY-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H12F13NO3.H3N/c1-26(4-6(28)29)3-5(27)2-7(13,14)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25;/h5,27H,2-4H2,1H3,(H,28,29);1H3/p+1.
What are the key properties of azanium 2-[methyl-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonyl)amino]acetic acid?
azanium 2-[methyl-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonyl)amino]acetic acid has a molecular weight of 483.25 g/mol, XLogP of 3.87, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 2-[methyl-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonyl)amino]acetic acid is sourced from PubChem (CID 102295547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).