carboxymethyl-dimethyl-(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecyl)azanium

C14H17F13NO2+ — CID 139596056

IUPACcarboxymethyl-dimethyl-(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecyl)azanium
SMILESC[N+](C)(CCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(=O)O
InChIInChI=1S/C14H16F13NO2/c1-28(2,7-8(29)30)6-4-3-5-9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h3-7H2,1-2H3/p+1
InChIKeyMJLPBBJRGAKZKE-UHFFFAOYSA-O
MW478.27 g/mol
LogP5.06
Rot. Bonds11

About carboxymethyl-dimethyl-(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecyl)azanium

carboxymethyl-dimethyl-(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecyl)azanium (PubChem CID 139596056) has the molecular formula C14H17F13NO2+ and a molecular weight of 478.27 g/mol. Its IUPAC name is carboxymethyl-dimethyl-(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecyl)azanium.

Molecular Properties

Compound Namecarboxymethyl-dimethyl-(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecyl)azanium
PubChem CID139596056
Molecular FormulaC14H17F13NO2+
Molecular Weight478.27 g/mol
Exact Mass478.10
IUPAC Namecarboxymethyl-dimethyl-(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecyl)azanium
SMILESC[N+](C)(CCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(=O)O
InChIInChI=1S/C14H16F13NO2/c1-28(2,7-8(29)30)6-4-3-5-9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h3-7H2,1-2H3/p+1
InChIKeyMJLPBBJRGAKZKE-UHFFFAOYSA-O
XLogP5.06
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.27
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)azanium
CID 3073037
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
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
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
2-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl(dimethyl)azaniumyl]acetate
CID 10460199
9,9,10,10,11,11,12,12,13,13,13-undecafluorotridecanoic acid
CID 101432379
carboxymethyl-dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonylamino)propyl]azanium
CID 139597193

Frequently Asked Questions

What is the IUPAC name of carboxymethyl-dimethyl-(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecyl)azanium?
The IUPAC name of carboxymethyl-dimethyl-(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecyl)azanium (CID 139596056) is carboxymethyl-dimethyl-(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecyl)azanium.
What is the SMILES notation for carboxymethyl-dimethyl-(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecyl)azanium?
The canonical SMILES for carboxymethyl-dimethyl-(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecyl)azanium is C[N+](C)(CCCCC(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-(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecyl)azanium?
The InChIKey is MJLPBBJRGAKZKE-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H16F13NO2/c1-28(2,7-8(29)30)6-4-3-5-9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h3-7H2,1-2H3/p+1.
What are the key properties of carboxymethyl-dimethyl-(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecyl)azanium?
carboxymethyl-dimethyl-(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecyl)azanium has a molecular weight of 478.27 g/mol, XLogP of 5.06, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for carboxymethyl-dimethyl-(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecyl)azanium is sourced from PubChem (CID 139596056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).