methyl-dioctadecyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azanium

C43H84F5N2O+ — CID 100937242

IUPACmethyl-dioctadecyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azanium
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(CCCCCCCCCCCCCCCCCC)CCCNC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C43H83F5N2O/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38-50(3,40-36-37-49-41(51)42(44,45)43(46,47)48)39-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h4-40H2,1-3H3/p+1
InChIKeyQHYOEEBEEMNEMF-UHFFFAOYSA-O
MW740.15 g/mol
LogP14.66
Rot. Bonds39

About methyl-dioctadecyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azanium

methyl-dioctadecyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azanium (PubChem CID 100937242) has the molecular formula C43H84F5N2O+ and a molecular weight of 740.15 g/mol. Its IUPAC name is methyl-dioctadecyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azanium.

Molecular Properties

Compound Namemethyl-dioctadecyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azanium
PubChem CID100937242
Molecular FormulaC43H84F5N2O+
Molecular Weight740.15 g/mol
Exact Mass739.65
IUPAC Namemethyl-dioctadecyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azanium
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(CCCCCCCCCCCCCCCCCC)CCCNC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C43H83F5N2O/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38-50(3,40-36-37-49-41(51)42(44,45)43(46,47)48)39-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h4-40H2,1-3H3/p+1
InChIKeyQHYOEEBEEMNEMF-UHFFFAOYSA-O
XLogP14.66
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds39
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.15
LogP ≤ 514.66
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
2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)ethyl-hexadecyl-dimethylazanium
CID 101065701
2,2,3,3,4,4,5,5-octafluoro-N,N'-dioctylhexanediamide
CID 4134116
3-(butanoylamino)propyl-methyl-dioctylazanium
CID 88655988
2,2,3,3,4,4,5,5,6,6-decafluoro-N,N'-diheptylheptanediamide
CID 5227382
N-dodecyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanamide
CID 4072472
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-pentylnonanamide
CID 4165117
2,2,2-trifluoro-N-icosylacetamide
CID 91692791
N-dodecyl-2-(18F)fluoro-2,2-difluoroacetamide
CID 177484696
2,2,3,3,4,4-hexafluoro-N-octadecylbutanamide
CID 4674729
3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propyl-hydroxy-dimethylazanium
CID 163324496
N-decyl-2,2-bis(trifluoromethyl)butanamide
CID 5023706

Frequently Asked Questions

What is the IUPAC name of methyl-dioctadecyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azanium?
The IUPAC name of methyl-dioctadecyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azanium (CID 100937242) is methyl-dioctadecyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azanium.
What is the SMILES notation for methyl-dioctadecyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azanium?
The canonical SMILES for methyl-dioctadecyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azanium is CCCCCCCCCCCCCCCCCC[N+](C)(CCCCCCCCCCCCCCCCCC)CCCNC(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of methyl-dioctadecyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azanium?
The InChIKey is QHYOEEBEEMNEMF-UHFFFAOYSA-O. The full InChI is InChI=1S/C43H83F5N2O/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38-50(3,40-36-37-49-41(51)42(44,45)43(46,47)48)39-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h4-40H2,1-3H3/p+1.
What are the key properties of methyl-dioctadecyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azanium?
methyl-dioctadecyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azanium has a molecular weight of 740.15 g/mol, XLogP of 14.66, 39 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-dioctadecyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azanium is sourced from PubChem (CID 100937242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).