dibenzyl-[(Z)-hexadec-1-enyl]-[(E)-hexadec-1-enyl]azanium

C46H76N+ — CID 177456184

IUPACdibenzyl-[(Z)-hexadec-1-enyl]-[(E)-hexadec-1-enyl]azanium
SMILESCCCCCCCCCCCCCC/C=C\[N+](/C=C/CCCCCCCCCCCCCC)(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C46H76N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-35-41-47(43-45-37-31-29-32-38-45,44-46-39-33-30-34-40-46)42-36-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-42H,3-28,43-44H2,1-2H3/q+1/b41-35-,42-36+
InChIKeyZOIOUKRZRYXGEC-FOXLNIFNSA-N
MW643.12 g/mol
LogP15.41
Rot. Bonds32

About dibenzyl-[(Z)-hexadec-1-enyl]-[(E)-hexadec-1-enyl]azanium

dibenzyl-[(Z)-hexadec-1-enyl]-[(E)-hexadec-1-enyl]azanium (PubChem CID 177456184) has the molecular formula C46H76N+ and a molecular weight of 643.12 g/mol. Its IUPAC name is dibenzyl-[(Z)-hexadec-1-enyl]-[(E)-hexadec-1-enyl]azanium.

Molecular Properties

Compound Namedibenzyl-[(Z)-hexadec-1-enyl]-[(E)-hexadec-1-enyl]azanium
PubChem CID177456184
Molecular FormulaC46H76N+
Molecular Weight643.12 g/mol
Exact Mass642.60
IUPAC Namedibenzyl-[(Z)-hexadec-1-enyl]-[(E)-hexadec-1-enyl]azanium
SMILESCCCCCCCCCCCCCC/C=C\[N+](/C=C/CCCCCCCCCCCCCC)(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C46H76N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-35-41-47(43-45-37-31-29-32-38-45,44-46-39-33-30-34-40-46)42-36-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-42H,3-28,43-44H2,1-2H3/q+1/b41-35-,42-36+
InChIKeyZOIOUKRZRYXGEC-FOXLNIFNSA-N
XLogP15.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds32
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.12
LogP ≤ 515.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

benzyl-[(Z)-nonadec-1-enyl]-bis[(E)-nonadec-1-enyl]azanium
CID 177430106
benzyl-dimethyl-[(E)-octadec-1-enyl]azanium chloride
CID 19898338
benzyl-[(E)-hexadec-1-enyl]-bis(2-hydroxyethyl)azanium chloride
CID 21118097
benzyl-methyl-nonadec-2-enyl-octadec-1-enylazanium fluoride
CID 175606247
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
hexakis(decane);ethylbenzene
CID 173398562
(Z)-octadec-9-en-1-amine;phenylmethanamine
CID 68964749

Frequently Asked Questions

What is the IUPAC name of dibenzyl-[(Z)-hexadec-1-enyl]-[(E)-hexadec-1-enyl]azanium?
The IUPAC name of dibenzyl-[(Z)-hexadec-1-enyl]-[(E)-hexadec-1-enyl]azanium (CID 177456184) is dibenzyl-[(Z)-hexadec-1-enyl]-[(E)-hexadec-1-enyl]azanium.
What is the SMILES notation for dibenzyl-[(Z)-hexadec-1-enyl]-[(E)-hexadec-1-enyl]azanium?
The canonical SMILES for dibenzyl-[(Z)-hexadec-1-enyl]-[(E)-hexadec-1-enyl]azanium is CCCCCCCCCCCCCC/C=C\[N+](/C=C/CCCCCCCCCCCCCC)(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of dibenzyl-[(Z)-hexadec-1-enyl]-[(E)-hexadec-1-enyl]azanium?
The InChIKey is ZOIOUKRZRYXGEC-FOXLNIFNSA-N. The full InChI is InChI=1S/C46H76N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-35-41-47(43-45-37-31-29-32-38-45,44-46-39-33-30-34-40-46)42-36-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-42H,3-28,43-44H2,1-2H3/q+1/b41-35-,42-36+.
What are the key properties of dibenzyl-[(Z)-hexadec-1-enyl]-[(E)-hexadec-1-enyl]azanium?
dibenzyl-[(Z)-hexadec-1-enyl]-[(E)-hexadec-1-enyl]azanium has a molecular weight of 643.12 g/mol, XLogP of 15.41, 32 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl-[(Z)-hexadec-1-enyl]-[(E)-hexadec-1-enyl]azanium is sourced from PubChem (CID 177456184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).