didodecyl-ethenyl-(1-phenyltridecyl)azanium

C45H84N+ — CID 87960569

IUPACdidodecyl-ethenyl-(1-phenyltridecyl)azanium
SMILESC=C[N+](CCCCCCCCCCCC)(CCCCCCCCCCCC)C(CCCCCCCCCCCC)c1ccccc1
InChIInChI=1S/C45H84N/c1-5-9-12-15-18-21-24-27-30-36-41-45(44-39-34-33-35-40-44)46(8-4,42-37-31-28-25-22-19-16-13-10-6-2)43-38-32-29-26-23-20-17-14-11-7-3/h8,33-35,39-40,45H,4-7,9-32,36-38,41-43H2,1-3H3/q+1
InChIKeyNAPMJZBOJOIJNK-UHFFFAOYSA-N
MW639.17 g/mol
LogP15.84
Rot. Bonds36

About didodecyl-ethenyl-(1-phenyltridecyl)azanium

didodecyl-ethenyl-(1-phenyltridecyl)azanium (PubChem CID 87960569) has the molecular formula C45H84N+ and a molecular weight of 639.17 g/mol. Its IUPAC name is didodecyl-ethenyl-(1-phenyltridecyl)azanium.

Molecular Properties

Compound Namedidodecyl-ethenyl-(1-phenyltridecyl)azanium
PubChem CID87960569
Molecular FormulaC45H84N+
Molecular Weight639.17 g/mol
Exact Mass638.66
IUPAC Namedidodecyl-ethenyl-(1-phenyltridecyl)azanium
SMILESC=C[N+](CCCCCCCCCCCC)(CCCCCCCCCCCC)C(CCCCCCCCCCCC)c1ccccc1
InChIInChI=1S/C45H84N/c1-5-9-12-15-18-21-24-27-30-36-41-45(44-39-34-33-35-40-44)46(8-4,42-37-31-28-25-22-19-16-13-10-6-2)43-38-32-29-26-23-20-17-14-11-7-3/h8,33-35,39-40,45H,4-7,9-32,36-38,41-43H2,1-3H3/q+1
InChIKeyNAPMJZBOJOIJNK-UHFFFAOYSA-N
XLogP15.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds36
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.17
LogP ≤ 515.84
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 didodecyl-ethenyl-(1-phenyltridecyl)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

dibutyl-(1,2-diphenylethyl)-ethenylazanium chloride
CID 88731072
dimethyl-octadecyl-(1-phenylundecyl)azanium
CID 159563872
hexadecyl-dimethyl-(1-phenyltridecyl)azanium chloride
CID 139891430
trimethyl(1-phenyloctadecyl)azanium
CID 21424303
trimethyl(1-phenyloctadecyl)azanium chloride
CID 21424302
tridodecyl(1-phenylprop-2-enyl)azanium
CID 87960565
ethyl-dimethyl-(1-phenylpentadecyl)azanium
CID 87218313
ethyl-dimethyl-(1-phenyloctadecyl)azanium
CID 140807107
ethyl-dimethyl-(1-phenylhenicosyl)azanium
CID 140807119
dimethyl-phenyl-(1-phenyldecyl)azanium
CID 158496096
ethyl-dimethyl-(1-phenylnonyl)azanium chloride
CID 88733458
ethyl-dimethyl-(1-phenylundecyl)azanium chloride
CID 140807120

Frequently Asked Questions

What is the IUPAC name of didodecyl-ethenyl-(1-phenyltridecyl)azanium?
The IUPAC name of didodecyl-ethenyl-(1-phenyltridecyl)azanium (CID 87960569) is didodecyl-ethenyl-(1-phenyltridecyl)azanium.
What is the SMILES notation for didodecyl-ethenyl-(1-phenyltridecyl)azanium?
The canonical SMILES for didodecyl-ethenyl-(1-phenyltridecyl)azanium is C=C[N+](CCCCCCCCCCCC)(CCCCCCCCCCCC)C(CCCCCCCCCCCC)c1ccccc1.
What is the InChIKey of didodecyl-ethenyl-(1-phenyltridecyl)azanium?
The InChIKey is NAPMJZBOJOIJNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H84N/c1-5-9-12-15-18-21-24-27-30-36-41-45(44-39-34-33-35-40-44)46(8-4,42-37-31-28-25-22-19-16-13-10-6-2)43-38-32-29-26-23-20-17-14-11-7-3/h8,33-35,39-40,45H,4-7,9-32,36-38,41-43H2,1-3H3/q+1.
What are the key properties of didodecyl-ethenyl-(1-phenyltridecyl)azanium?
didodecyl-ethenyl-(1-phenyltridecyl)azanium has a molecular weight of 639.17 g/mol, XLogP of 15.84, 36 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for didodecyl-ethenyl-(1-phenyltridecyl)azanium is sourced from PubChem (CID 87960569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).