benzyl-[(Z)-nonadec-1-enyl]-bis[(E)-nonadec-1-enyl]azanium

C64H118N+ — CID 177430106

IUPACbenzyl-[(Z)-nonadec-1-enyl]-bis[(E)-nonadec-1-enyl]azanium
SMILESCCCCCCCCCCCCCCCCC/C=C\[N+](/C=C/CCCCCCCCCCCCCCCCC)(/C=C/CCCCCCCCCCCCCCCCC)Cc1ccccc1
InChIInChI=1S/C64H118N/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55-60-65(63-64-58-53-52-54-59-64,61-56-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)62-57-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h52-62H,4-51,63H2,1-3H3/q+1/b60-55-,61-56+,62-57+
InChIKeyIRESYTZZESSCQK-YHNJIPSSSA-N
MW901.65 g/mol
LogP23.33
Rot. Bonds53

About benzyl-[(Z)-nonadec-1-enyl]-bis[(E)-nonadec-1-enyl]azanium

benzyl-[(Z)-nonadec-1-enyl]-bis[(E)-nonadec-1-enyl]azanium (PubChem CID 177430106) has the molecular formula C64H118N+ and a molecular weight of 901.65 g/mol. Its IUPAC name is benzyl-[(Z)-nonadec-1-enyl]-bis[(E)-nonadec-1-enyl]azanium.

Molecular Properties

Compound Namebenzyl-[(Z)-nonadec-1-enyl]-bis[(E)-nonadec-1-enyl]azanium
PubChem CID177430106
Molecular FormulaC64H118N+
Molecular Weight901.65 g/mol
Exact Mass900.93
IUPAC Namebenzyl-[(Z)-nonadec-1-enyl]-bis[(E)-nonadec-1-enyl]azanium
SMILESCCCCCCCCCCCCCCCCC/C=C\[N+](/C=C/CCCCCCCCCCCCCCCCC)(/C=C/CCCCCCCCCCCCCCCCC)Cc1ccccc1
InChIInChI=1S/C64H118N/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55-60-65(63-64-58-53-52-54-59-64,61-56-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)62-57-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h52-62H,4-51,63H2,1-3H3/q+1/b60-55-,61-56+,62-57+
InChIKeyIRESYTZZESSCQK-YHNJIPSSSA-N
XLogP23.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds53
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500901.65
LogP ≤ 523.33
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'}

Analyze benzyl-[(Z)-nonadec-1-enyl]-bis[(E)-nonadec-1-enyl]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dibenzyl-[(Z)-hexadec-1-enyl]-[(E)-hexadec-1-enyl]azanium
CID 177456184
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 benzyl-[(Z)-nonadec-1-enyl]-bis[(E)-nonadec-1-enyl]azanium?
The IUPAC name of benzyl-[(Z)-nonadec-1-enyl]-bis[(E)-nonadec-1-enyl]azanium (CID 177430106) is benzyl-[(Z)-nonadec-1-enyl]-bis[(E)-nonadec-1-enyl]azanium.
What is the SMILES notation for benzyl-[(Z)-nonadec-1-enyl]-bis[(E)-nonadec-1-enyl]azanium?
The canonical SMILES for benzyl-[(Z)-nonadec-1-enyl]-bis[(E)-nonadec-1-enyl]azanium is CCCCCCCCCCCCCCCCC/C=C\[N+](/C=C/CCCCCCCCCCCCCCCCC)(/C=C/CCCCCCCCCCCCCCCCC)Cc1ccccc1.
What is the InChIKey of benzyl-[(Z)-nonadec-1-enyl]-bis[(E)-nonadec-1-enyl]azanium?
The InChIKey is IRESYTZZESSCQK-YHNJIPSSSA-N. The full InChI is InChI=1S/C64H118N/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55-60-65(63-64-58-53-52-54-59-64,61-56-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)62-57-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h52-62H,4-51,63H2,1-3H3/q+1/b60-55-,61-56+,62-57+.
What are the key properties of benzyl-[(Z)-nonadec-1-enyl]-bis[(E)-nonadec-1-enyl]azanium?
benzyl-[(Z)-nonadec-1-enyl]-bis[(E)-nonadec-1-enyl]azanium has a molecular weight of 901.65 g/mol, XLogP of 23.33, 53 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[(Z)-nonadec-1-enyl]-bis[(E)-nonadec-1-enyl]azanium is sourced from PubChem (CID 177430106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).