2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)ethyl-hexadecyl-dimethylazanium

C24H44F7N2O+ — CID 101065701

IUPAC2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)ethyl-hexadecyl-dimethylazanium
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)CCNC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C24H43F7N2O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-33(2,3)20-18-32-21(34)22(25,26)23(27,28)24(29,30)31/h4-20H2,1-3H3/p+1
InChIKeyCUJIGLKMWAJYKO-UHFFFAOYSA-O
MW509.62 g/mol
LogP7.49
Rot. Bonds20

About 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)ethyl-hexadecyl-dimethylazanium

2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)ethyl-hexadecyl-dimethylazanium (PubChem CID 101065701) has the molecular formula C24H44F7N2O+ and a molecular weight of 509.62 g/mol. Its IUPAC name is 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)ethyl-hexadecyl-dimethylazanium.

Molecular Properties

Compound Name2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)ethyl-hexadecyl-dimethylazanium
PubChem CID101065701
Molecular FormulaC24H44F7N2O+
Molecular Weight509.62 g/mol
Exact Mass509.33
IUPAC Name2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)ethyl-hexadecyl-dimethylazanium
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)CCNC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C24H43F7N2O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-33(2,3)20-18-32-21(34)22(25,26)23(27,28)24(29,30)31/h4-20H2,1-3H3/p+1
InChIKeyCUJIGLKMWAJYKO-UHFFFAOYSA-O
XLogP7.49
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.62
LogP ≤ 57.49
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

hexadecyl-dimethyl-[2-(2,2,3,3,3-pentafluoropropanoylamino)ethyl]azanium
CID 101146692
N-dodecyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanamide
CID 4072472
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
2,2,3,3,4,4,4-heptafluoro-N-propylbutanamide
CID 614782
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-pentylnonanamide
CID 4165117
2,2,3,3,4,4,5,5,6,6-decafluoro-N,N'-diheptylheptanediamide
CID 5227382
3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propyl-hydroxy-dimethylazanium
CID 163324496
2,2,3,3,4,4,4-heptafluoro-N-[7-(2,2,3,3,4,4,4-heptafluorobutanoylamino)heptyl]butanamide
CID 3089717
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
methyl-[3-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)propyl]-octylazanium
CID 143834519
9-chloro-N-dodecyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide
CID 3616620

Frequently Asked Questions

What is the IUPAC name of 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)ethyl-hexadecyl-dimethylazanium?
The IUPAC name of 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)ethyl-hexadecyl-dimethylazanium (CID 101065701) is 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)ethyl-hexadecyl-dimethylazanium.
What is the SMILES notation for 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)ethyl-hexadecyl-dimethylazanium?
The canonical SMILES for 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)ethyl-hexadecyl-dimethylazanium is CCCCCCCCCCCCCCCC[N+](C)(C)CCNC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)ethyl-hexadecyl-dimethylazanium?
The InChIKey is CUJIGLKMWAJYKO-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H43F7N2O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-33(2,3)20-18-32-21(34)22(25,26)23(27,28)24(29,30)31/h4-20H2,1-3H3/p+1.
What are the key properties of 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)ethyl-hexadecyl-dimethylazanium?
2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)ethyl-hexadecyl-dimethylazanium has a molecular weight of 509.62 g/mol, XLogP of 7.49, 20 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)ethyl-hexadecyl-dimethylazanium is sourced from PubChem (CID 101065701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).