hexadecyl-dimethyl-[2-(2,2,3,3,3-pentafluoropropanoylamino)ethyl]azanium

C23H44F5N2O+ — CID 101146692

IUPAChexadecyl-dimethyl-[2-(2,2,3,3,3-pentafluoropropanoylamino)ethyl]azanium
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)CCNC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C23H43F5N2O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-30(2,3)20-18-29-21(31)22(24,25)23(26,27)28/h4-20H2,1-3H3/p+1
InChIKeyHNFVYKBYNVMRNV-UHFFFAOYSA-O
MW459.61 g/mol
LogP6.86
Rot. Bonds19

About hexadecyl-dimethyl-[2-(2,2,3,3,3-pentafluoropropanoylamino)ethyl]azanium

hexadecyl-dimethyl-[2-(2,2,3,3,3-pentafluoropropanoylamino)ethyl]azanium (PubChem CID 101146692) has the molecular formula C23H44F5N2O+ and a molecular weight of 459.61 g/mol. Its IUPAC name is hexadecyl-dimethyl-[2-(2,2,3,3,3-pentafluoropropanoylamino)ethyl]azanium.

Molecular Properties

Compound Namehexadecyl-dimethyl-[2-(2,2,3,3,3-pentafluoropropanoylamino)ethyl]azanium
PubChem CID101146692
Molecular FormulaC23H44F5N2O+
Molecular Weight459.61 g/mol
Exact Mass459.34
IUPAC Namehexadecyl-dimethyl-[2-(2,2,3,3,3-pentafluoropropanoylamino)ethyl]azanium
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)CCNC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C23H43F5N2O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-30(2,3)20-18-29-21(31)22(24,25)23(26,27)28/h4-20H2,1-3H3/p+1
InChIKeyHNFVYKBYNVMRNV-UHFFFAOYSA-O
XLogP6.86
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.61
LogP ≤ 56.86
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

2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)ethyl-hexadecyl-dimethylazanium
CID 101065701
methyl-dioctadecyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azanium
CID 100937242
2,2,3,3,4,4,5,5-octafluoro-N,N'-dioctylhexanediamide
CID 4134116
2,2,3,3,4,4,5,5,6,6-decafluoro-N,N'-diheptylheptanediamide
CID 5227382
dimethyl-bis[2-(tetradecanoylamino)ethyl]azanium
CID 166487544
N-dodecyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanamide
CID 4072472
bis[2-(dodecanoylamino)ethyl]-dimethylazanium chloride
CID 87131100
dimethyl-[3-(2-methylprop-2-enoylamino)propyl]-octylazanium
CID 87318996
2-benzamidoethyl-dimethyl-octylazanium
CID 101426942
acetic acid;didecyl(dimethyl)azanium
CID 87374171
dimethyl-octadecyl-[2-oxo-2-[2-(trimethylazaniumyl)ethylamino]ethyl]azanium
CID 139878266
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-pentylnonanamide
CID 4165117

Frequently Asked Questions

What is the IUPAC name of hexadecyl-dimethyl-[2-(2,2,3,3,3-pentafluoropropanoylamino)ethyl]azanium?
The IUPAC name of hexadecyl-dimethyl-[2-(2,2,3,3,3-pentafluoropropanoylamino)ethyl]azanium (CID 101146692) is hexadecyl-dimethyl-[2-(2,2,3,3,3-pentafluoropropanoylamino)ethyl]azanium.
What is the SMILES notation for hexadecyl-dimethyl-[2-(2,2,3,3,3-pentafluoropropanoylamino)ethyl]azanium?
The canonical SMILES for hexadecyl-dimethyl-[2-(2,2,3,3,3-pentafluoropropanoylamino)ethyl]azanium is CCCCCCCCCCCCCCCC[N+](C)(C)CCNC(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of hexadecyl-dimethyl-[2-(2,2,3,3,3-pentafluoropropanoylamino)ethyl]azanium?
The InChIKey is HNFVYKBYNVMRNV-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H43F5N2O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-30(2,3)20-18-29-21(31)22(24,25)23(26,27)28/h4-20H2,1-3H3/p+1.
What are the key properties of hexadecyl-dimethyl-[2-(2,2,3,3,3-pentafluoropropanoylamino)ethyl]azanium?
hexadecyl-dimethyl-[2-(2,2,3,3,3-pentafluoropropanoylamino)ethyl]azanium has a molecular weight of 459.61 g/mol, XLogP of 6.86, 19 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl-dimethyl-[2-(2,2,3,3,3-pentafluoropropanoylamino)ethyl]azanium is sourced from PubChem (CID 101146692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).