trimethyl(2-octadec-9-enylhenicos-12-enyl)azanium

C42H84N+ — CID 57094503

IUPACtrimethyl(2-octadec-9-enylhenicos-12-enyl)azanium
SMILESCCCCCCCCC=CCCCCCCCCCC(CCCCCCCCC=CCCCCCCCC)C[N+](C)(C)C
InChIInChI=1S/C42H84N/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42(41-43(3,4)5)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,42H,6-19,24-41H2,1-5H3/q+1
InChIKeyRSWSOHZHMMOQKK-UHFFFAOYSA-N
MW603.14 g/mol
LogP14.55
Rot. Bonds35

About trimethyl(2-octadec-9-enylhenicos-12-enyl)azanium

trimethyl(2-octadec-9-enylhenicos-12-enyl)azanium (PubChem CID 57094503) has the molecular formula C42H84N+ and a molecular weight of 603.14 g/mol. Its IUPAC name is trimethyl(2-octadec-9-enylhenicos-12-enyl)azanium.

Molecular Properties

Compound Nametrimethyl(2-octadec-9-enylhenicos-12-enyl)azanium
PubChem CID57094503
Molecular FormulaC42H84N+
Molecular Weight603.14 g/mol
Exact Mass602.66
IUPAC Nametrimethyl(2-octadec-9-enylhenicos-12-enyl)azanium
SMILESCCCCCCCCC=CCCCCCCCCCC(CCCCCCCCC=CCCCCCCCC)C[N+](C)(C)C
InChIInChI=1S/C42H84N/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42(41-43(3,4)5)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,42H,6-19,24-41H2,1-5H3/q+1
InChIKeyRSWSOHZHMMOQKK-UHFFFAOYSA-N
XLogP14.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds35
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.14
LogP ≤ 514.55
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'}

Analyze trimethyl(2-octadec-9-enylhenicos-12-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

Frequently Asked Questions

What is the IUPAC name of trimethyl(2-octadec-9-enylhenicos-12-enyl)azanium?
The IUPAC name of trimethyl(2-octadec-9-enylhenicos-12-enyl)azanium (CID 57094503) is trimethyl(2-octadec-9-enylhenicos-12-enyl)azanium.
What is the SMILES notation for trimethyl(2-octadec-9-enylhenicos-12-enyl)azanium?
The canonical SMILES for trimethyl(2-octadec-9-enylhenicos-12-enyl)azanium is CCCCCCCCC=CCCCCCCCCCC(CCCCCCCCC=CCCCCCCCC)C[N+](C)(C)C.
What is the InChIKey of trimethyl(2-octadec-9-enylhenicos-12-enyl)azanium?
The InChIKey is RSWSOHZHMMOQKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H84N/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42(41-43(3,4)5)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,42H,6-19,24-41H2,1-5H3/q+1.
What are the key properties of trimethyl(2-octadec-9-enylhenicos-12-enyl)azanium?
trimethyl(2-octadec-9-enylhenicos-12-enyl)azanium has a molecular weight of 603.14 g/mol, XLogP of 14.55, 35 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl(2-octadec-9-enylhenicos-12-enyl)azanium is sourced from PubChem (CID 57094503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).