carboxymethyl-dimethyl-(2,3,3,4,4,5,5,5-octafluoropentyl)azanium

C9H12F8NO2+ — CID 165364685

IUPACcarboxymethyl-dimethyl-(2,3,3,4,4,5,5,5-octafluoropentyl)azanium
SMILESC[N+](C)(CC(=O)O)CC(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H11F8NO2/c1-18(2,4-6(19)20)3-5(10)7(11,12)8(13,14)9(15,16)17/h5H,3-4H2,1-2H3/p+1
InChIKeyJEOLNDWWGQDWEU-UHFFFAOYSA-O
MW318.18 g/mol
LogP2.32
Rot. Bonds6

About carboxymethyl-dimethyl-(2,3,3,4,4,5,5,5-octafluoropentyl)azanium

carboxymethyl-dimethyl-(2,3,3,4,4,5,5,5-octafluoropentyl)azanium (PubChem CID 165364685) has the molecular formula C9H12F8NO2+ and a molecular weight of 318.18 g/mol. Its IUPAC name is carboxymethyl-dimethyl-(2,3,3,4,4,5,5,5-octafluoropentyl)azanium.

Molecular Properties

Compound Namecarboxymethyl-dimethyl-(2,3,3,4,4,5,5,5-octafluoropentyl)azanium
PubChem CID165364685
Molecular FormulaC9H12F8NO2+
Molecular Weight318.18 g/mol
Exact Mass318.07
IUPAC Namecarboxymethyl-dimethyl-(2,3,3,4,4,5,5,5-octafluoropentyl)azanium
SMILESC[N+](C)(CC(=O)O)CC(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H11F8NO2/c1-18(2,4-6(19)20)3-5(10)7(11,12)8(13,14)9(15,16)17/h5H,3-4H2,1-2H3/p+1
InChIKeyJEOLNDWWGQDWEU-UHFFFAOYSA-O
XLogP2.32
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.18
LogP ≤ 52.32
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-(2,3,3,4,4,5,5,6,6,6-decafluorohexyl)-dimethylazanium
CID 165364686
3,4,4,5,5,6,6,7,7,7-decafluoroheptanoic acid
CID 163324510
carboxymethyl-dimethyl-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)azanium
CID 3073037
3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-icosafluorododecanoic acid
CID 139595127
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
4,5,5,6,6,7,7,7-octafluoro-2-methylideneheptanoic acid
CID 89253061
carboxymethyl-dimethyl-(4,4,5,5,5-pentafluoropentyl)azanium
CID 163324327
carboxymethyl-(3-chloro-2-hydroxypropyl)-dimethylazanium
CID 19797980
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
3,3,4,4,5,5,6-heptafluoro-2,2-dimethyloctanedioic acid
CID 87355701

Frequently Asked Questions

What is the IUPAC name of carboxymethyl-dimethyl-(2,3,3,4,4,5,5,5-octafluoropentyl)azanium?
The IUPAC name of carboxymethyl-dimethyl-(2,3,3,4,4,5,5,5-octafluoropentyl)azanium (CID 165364685) is carboxymethyl-dimethyl-(2,3,3,4,4,5,5,5-octafluoropentyl)azanium.
What is the SMILES notation for carboxymethyl-dimethyl-(2,3,3,4,4,5,5,5-octafluoropentyl)azanium?
The canonical SMILES for carboxymethyl-dimethyl-(2,3,3,4,4,5,5,5-octafluoropentyl)azanium is C[N+](C)(CC(=O)O)CC(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of carboxymethyl-dimethyl-(2,3,3,4,4,5,5,5-octafluoropentyl)azanium?
The InChIKey is JEOLNDWWGQDWEU-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H11F8NO2/c1-18(2,4-6(19)20)3-5(10)7(11,12)8(13,14)9(15,16)17/h5H,3-4H2,1-2H3/p+1.
What are the key properties of carboxymethyl-dimethyl-(2,3,3,4,4,5,5,5-octafluoropentyl)azanium?
carboxymethyl-dimethyl-(2,3,3,4,4,5,5,5-octafluoropentyl)azanium has a molecular weight of 318.18 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for carboxymethyl-dimethyl-(2,3,3,4,4,5,5,5-octafluoropentyl)azanium is sourced from PubChem (CID 165364685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).