octadecyl-octadecylidene-phenylazanium

C42H78N+ — CID 154691565

IUPACoctadecyl-octadecylidene-phenylazanium
SMILESCCCCCCCCCCCCCCCCC/C=[N+](\CCCCCCCCCCCCCCCCCC)c1ccccc1
InChIInChI=1S/C42H78N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36-40-43(42-38-34-33-35-39-42)41-37-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-35,38-40H,3-32,36-37,41H2,1-2H3/q+1/b43-40+
InChIKeyNEPBWNIWOXABTC-WDHDNBHHSA-N
MW597.09 g/mol
LogP14.92
Rot. Bonds34

About octadecyl-octadecylidene-phenylazanium

octadecyl-octadecylidene-phenylazanium (PubChem CID 154691565) has the molecular formula C42H78N+ and a molecular weight of 597.09 g/mol. Its IUPAC name is octadecyl-octadecylidene-phenylazanium.

Molecular Properties

Compound Nameoctadecyl-octadecylidene-phenylazanium
PubChem CID154691565
Molecular FormulaC42H78N+
Molecular Weight597.09 g/mol
Exact Mass596.61
IUPAC Nameoctadecyl-octadecylidene-phenylazanium
SMILESCCCCCCCCCCCCCCCCC/C=[N+](\CCCCCCCCCCCCCCCCCC)c1ccccc1
InChIInChI=1S/C42H78N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36-40-43(42-38-34-33-35-39-42)41-37-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-35,38-40H,3-32,36-37,41H2,1-2H3/q+1/b43-40+
InChIKeyNEPBWNIWOXABTC-WDHDNBHHSA-N
XLogP14.92
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds34
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.09
LogP ≤ 514.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze octadecyl-octadecylidene-phenylazanium 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

benzene;heptane;hexane;toluene
CID 160959480
bis(heptane);toluene
CID 157306102
ethane;heptane;toluene
CID 145106448
decane;sulfane;toluene
CID 157105742
N-octyloctadecan-1-imine oxide
CID 139612531
N-hexadecyloctadecan-1-imine oxide
CID 85061189
[(E)-dec-1-enyl]-phenyliodanium
CID 10906117
[(E)-octadec-1-enyl]benzene
CID 22722345
1,1'-biphenyl;hexadecane
CID 173308514
2-phenylundec-2-ene-1-thiol
CID 175069404
[(E)-1-deuteriooct-1-enyl]tellanylbenzene
CID 134992596
dodec-4-enylbenzene
CID 54018856

Frequently Asked Questions

What is the IUPAC name of octadecyl-octadecylidene-phenylazanium?
The IUPAC name of octadecyl-octadecylidene-phenylazanium (CID 154691565) is octadecyl-octadecylidene-phenylazanium.
What is the SMILES notation for octadecyl-octadecylidene-phenylazanium?
The canonical SMILES for octadecyl-octadecylidene-phenylazanium is CCCCCCCCCCCCCCCCC/C=[N+](\CCCCCCCCCCCCCCCCCC)c1ccccc1.
What is the InChIKey of octadecyl-octadecylidene-phenylazanium?
The InChIKey is NEPBWNIWOXABTC-WDHDNBHHSA-N. The full InChI is InChI=1S/C42H78N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36-40-43(42-38-34-33-35-39-42)41-37-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-35,38-40H,3-32,36-37,41H2,1-2H3/q+1/b43-40+.
What are the key properties of octadecyl-octadecylidene-phenylazanium?
octadecyl-octadecylidene-phenylazanium has a molecular weight of 597.09 g/mol, XLogP of 14.92, 34 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl-octadecylidene-phenylazanium is sourced from PubChem (CID 154691565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).