carboxymethyl-dimethyl-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)azanium

C12H13F13NO2+ — CID 3073037

IUPACcarboxymethyl-dimethyl-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)azanium
SMILESC[N+](C)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(=O)O
InChIInChI=1S/C12H12F13NO2/c1-26(2,5-6(27)28)4-3-7(13,14)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h3-5H2,1-2H3/p+1
InChIKeyGAEUOVYQCKBCJA-UHFFFAOYSA-O
MW450.22 g/mol
LogP4.28
Rot. Bonds9

About carboxymethyl-dimethyl-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)azanium

carboxymethyl-dimethyl-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)azanium (PubChem CID 3073037) has the molecular formula C12H13F13NO2+ and a molecular weight of 450.22 g/mol. Its IUPAC name is carboxymethyl-dimethyl-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)azanium.

Molecular Properties

Compound Namecarboxymethyl-dimethyl-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)azanium
PubChem CID3073037
Molecular FormulaC12H13F13NO2+
Molecular Weight450.22 g/mol
Exact Mass450.07
IUPAC Namecarboxymethyl-dimethyl-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)azanium
SMILESC[N+](C)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(=O)O
InChIInChI=1S/C12H12F13NO2/c1-26(2,5-6(27)28)4-3-7(13,14)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h3-5H2,1-2H3/p+1
InChIKeyGAEUOVYQCKBCJA-UHFFFAOYSA-O
XLogP4.28
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.22
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

carboxymethyl-dimethyl-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)azanium
CID 163324330
carboxymethyl-dimethyl-(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecyl)azanium
CID 139596056
2-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl(dimethyl)azaniumyl]acetate
CID 10460199
carboxymethyl-dimethyl-[3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonylamino)propyl]azanium
CID 139596176
carboxymethyl-dimethyl-[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-nonacosafluorohexadecylsulfonylamino)propyl]azanium
CID 139597261
carboxymethyl-dimethyl-(4,4,5,5,5-pentafluoropentyl)azanium
CID 163324327
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
12-[dimethyl-[2-oxo-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylamino)ethyl]azaniumyl]dodecyl-dimethyl-[2-oxo-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylamino)ethyl]azanium dibromide
CID 42603739
2-[dimethyl(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)azaniumyl]acetate
CID 165364898
carboxymethyl-dimethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecanoylamino)propyl]azanium
CID 14496536
carboxymethyl-dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonylamino)propyl]azanium
CID 139597193
5,5,6,6,7,7,8,8,9,9,9-undecafluorononanoic acid
CID 18469837

Frequently Asked Questions

What is the IUPAC name of carboxymethyl-dimethyl-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)azanium?
The IUPAC name of carboxymethyl-dimethyl-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)azanium (CID 3073037) is carboxymethyl-dimethyl-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)azanium.
What is the SMILES notation for carboxymethyl-dimethyl-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)azanium?
The canonical SMILES for carboxymethyl-dimethyl-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)azanium is C[N+](C)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(=O)O.
What is the InChIKey of carboxymethyl-dimethyl-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)azanium?
The InChIKey is GAEUOVYQCKBCJA-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H12F13NO2/c1-26(2,5-6(27)28)4-3-7(13,14)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h3-5H2,1-2H3/p+1.
What are the key properties of carboxymethyl-dimethyl-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)azanium?
carboxymethyl-dimethyl-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)azanium has a molecular weight of 450.22 g/mol, XLogP of 4.28, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for carboxymethyl-dimethyl-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)azanium is sourced from PubChem (CID 3073037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).