benzyl-methyl-nonadec-2-enyl-octadec-1-enylazanium fluoride

C45H82FN — CID 175606247

IUPACbenzyl-methyl-nonadec-2-enyl-octadec-1-enylazanium fluoride
SMILESCCCCCCCCCCCCCCCCC=CC[N+](C)(C=CCCCCCCCCCCCCCCCC)Cc1ccccc1.[F-]
InChIInChI=1S/C45H82N.FH/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-39-43-46(3,44-45-40-36-35-37-41-45)42-38-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;/h34-42H,4-33,43-44H2,1-3H3;1H/q+1;/p-1
InChIKeyCJQYBZWOHSDJFJ-UHFFFAOYSA-M
MW656.16 g/mol
LogP12.45
Rot. Bonds35

About benzyl-methyl-nonadec-2-enyl-octadec-1-enylazanium fluoride

benzyl-methyl-nonadec-2-enyl-octadec-1-enylazanium fluoride (PubChem CID 175606247) has the molecular formula C45H82FN and a molecular weight of 656.16 g/mol. Its IUPAC name is benzyl-methyl-nonadec-2-enyl-octadec-1-enylazanium fluoride.

Molecular Properties

Compound Namebenzyl-methyl-nonadec-2-enyl-octadec-1-enylazanium fluoride
PubChem CID175606247
Molecular FormulaC45H82FN
Molecular Weight656.16 g/mol
Exact Mass655.64
IUPAC Namebenzyl-methyl-nonadec-2-enyl-octadec-1-enylazanium fluoride
SMILESCCCCCCCCCCCCCCCCC=CC[N+](C)(C=CCCCCCCCCCCCCCCCC)Cc1ccccc1.[F-]
InChIInChI=1S/C45H82N.FH/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-39-43-46(3,44-45-40-36-35-37-41-45)42-38-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;/h34-42H,4-33,43-44H2,1-3H3;1H/q+1;/p-1
InChIKeyCJQYBZWOHSDJFJ-UHFFFAOYSA-M
XLogP12.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds35
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.16
LogP ≤ 512.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

benzyl-dimethyl-[(E)-octadec-1-enyl]azanium chloride
CID 19898338
dibenzyl-[(Z)-hexadec-1-enyl]-[(E)-hexadec-1-enyl]azanium
CID 177456184
benzyl-[(Z)-nonadec-1-enyl]-bis[(E)-nonadec-1-enyl]azanium
CID 177430106
benzyl-[(E)-hexadec-1-enyl]-bis(2-hydroxyethyl)azanium chloride
CID 21118097
dodec-4-enylbenzene
CID 54018856
nonadec-10-enylbenzene
CID 54264053
heptadec-4-enylbenzene
CID 173163087
[(Z)-heptadec-10-enyl]benzene
CID 175397737
[(E)-oct-2-enyl]benzene
CID 13383320
benzyl-bis(2-hydroxypropyl)-[(1E,3E)-octadeca-1,3-dienyl]azanium
CID 20838771
benzyl-dimethyl-octylazanium;benzyl-dodecyl-dimethylazanium;difluoride
CID 162146991
dimethyl-octadec-9-enyl-phenylazanium
CID 123303773

Frequently Asked Questions

What is the IUPAC name of benzyl-methyl-nonadec-2-enyl-octadec-1-enylazanium fluoride?
The IUPAC name of benzyl-methyl-nonadec-2-enyl-octadec-1-enylazanium fluoride (CID 175606247) is benzyl-methyl-nonadec-2-enyl-octadec-1-enylazanium fluoride.
What is the SMILES notation for benzyl-methyl-nonadec-2-enyl-octadec-1-enylazanium fluoride?
The canonical SMILES for benzyl-methyl-nonadec-2-enyl-octadec-1-enylazanium fluoride is CCCCCCCCCCCCCCCCC=CC[N+](C)(C=CCCCCCCCCCCCCCCCC)Cc1ccccc1.[F-].
What is the InChIKey of benzyl-methyl-nonadec-2-enyl-octadec-1-enylazanium fluoride?
The InChIKey is CJQYBZWOHSDJFJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C45H82N.FH/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-39-43-46(3,44-45-40-36-35-37-41-45)42-38-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;/h34-42H,4-33,43-44H2,1-3H3;1H/q+1;/p-1.
What are the key properties of benzyl-methyl-nonadec-2-enyl-octadec-1-enylazanium fluoride?
benzyl-methyl-nonadec-2-enyl-octadec-1-enylazanium fluoride has a molecular weight of 656.16 g/mol, XLogP of 12.45, 35 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-methyl-nonadec-2-enyl-octadec-1-enylazanium fluoride is sourced from PubChem (CID 175606247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).