carboxymethyl-dimethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)propyl]azanium

C15H16F15N2O3+ — CID 132934605

IUPACcarboxymethyl-dimethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)propyl]azanium
SMILESC[N+](C)(CCCNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(=O)O
InChIInChI=1S/C15H15F15N2O3/c1-32(2,6-7(33)34)5-3-4-31-8(35)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)30/h3-6H2,1-2H3,(H-,31,33,34,35)/p+1
InChIKeyFTAFFTSOJBRORR-UHFFFAOYSA-O
MW557.27 g/mol
LogP4.03
Rot. Bonds12

About carboxymethyl-dimethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)propyl]azanium

carboxymethyl-dimethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)propyl]azanium (PubChem CID 132934605) has the molecular formula C15H16F15N2O3+ and a molecular weight of 557.27 g/mol. Its IUPAC name is carboxymethyl-dimethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)propyl]azanium.

Molecular Properties

Compound Namecarboxymethyl-dimethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)propyl]azanium
PubChem CID132934605
Molecular FormulaC15H16F15N2O3+
Molecular Weight557.27 g/mol
Exact Mass557.09
IUPAC Namecarboxymethyl-dimethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)propyl]azanium
SMILESC[N+](C)(CCCNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(=O)O
InChIInChI=1S/C15H15F15N2O3/c1-32(2,6-7(33)34)5-3-4-31-8(35)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)30/h3-6H2,1-2H3,(H-,31,33,34,35)/p+1
InChIKeyFTAFFTSOJBRORR-UHFFFAOYSA-O
XLogP4.03
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.27
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

Capryloyl Glycine
CID 84290
Lauramidopropylbetaine
CID 20280
N-Myristoylglycine
CID 72348
Pendecamaine
CID 72096
Stearamidopropyl Betaine
CID 80317
Myristamidopropyl Betaine
CID 3034644
N-Lauroylglycine
CID 346152
N-Undecanoylglycine
CID 454092
Behenamidopropyl Betaine
CID 21753393
Capramidopropyl betaine
CID 173217
(Carboxymethyl)dimethyl-3-((1-oxooctyl)amino)propylammonium hydroxide
CID 173219
N-(1-Oxodecyl)glycine
CID 1712391

Frequently Asked Questions

What is the IUPAC name of carboxymethyl-dimethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)propyl]azanium?
The IUPAC name of carboxymethyl-dimethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)propyl]azanium (CID 132934605) is carboxymethyl-dimethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)propyl]azanium.
What is the SMILES notation for carboxymethyl-dimethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)propyl]azanium?
The canonical SMILES for carboxymethyl-dimethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)propyl]azanium is C[N+](C)(CCCNC(=O)C(F)(F)C(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-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)propyl]azanium?
The InChIKey is FTAFFTSOJBRORR-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H15F15N2O3/c1-32(2,6-7(33)34)5-3-4-31-8(35)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)30/h3-6H2,1-2H3,(H-,31,33,34,35)/p+1.
What are the key properties of carboxymethyl-dimethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)propyl]azanium?
carboxymethyl-dimethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)propyl]azanium has a molecular weight of 557.27 g/mol, XLogP of 4.03, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carboxymethyl-dimethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)propyl]azanium is sourced from PubChem (CID 132934605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).