butyl-(20-ethyl-19-octadecyloctatriacontan-19-yl)-hydroxy-octadecylazanium

C80H164NO+ — CID 56605557

IUPACbutyl-(20-ethyl-19-octadecyloctatriacontan-19-yl)-hydroxy-octadecylazanium
SMILESCCCCCCCCCCCCCCCCCCC(CC)C(CCCCCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCCCCC)[N+](O)(CCCC)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C80H164NO/c1-7-13-18-22-26-30-34-38-42-46-50-54-58-62-66-70-74-79(12-6)80(75-71-67-63-59-55-51-47-43-39-35-31-27-23-19-14-8-2,76-72-68-64-60-56-52-48-44-40-36-32-28-24-20-15-9-3)81(82,77-17-11-5)78-73-69-65-61-57-53-49-45-41-37-33-29-25-21-16-10-4/h79,82H,7-78H2,1-6H3/q+1
InChIKeyRROJALPBPTVHAT-UHFFFAOYSA-N
MW1156.20 g/mol
LogP29.97
Rot. Bonds74

About butyl-(20-ethyl-19-octadecyloctatriacontan-19-yl)-hydroxy-octadecylazanium

butyl-(20-ethyl-19-octadecyloctatriacontan-19-yl)-hydroxy-octadecylazanium (PubChem CID 56605557) has the molecular formula C80H164NO+ and a molecular weight of 1156.20 g/mol. Its IUPAC name is butyl-(20-ethyl-19-octadecyloctatriacontan-19-yl)-hydroxy-octadecylazanium.

Molecular Properties

Compound Namebutyl-(20-ethyl-19-octadecyloctatriacontan-19-yl)-hydroxy-octadecylazanium
PubChem CID56605557
Molecular FormulaC80H164NO+
Molecular Weight1156.20 g/mol
Exact Mass1155.28
IUPAC Namebutyl-(20-ethyl-19-octadecyloctatriacontan-19-yl)-hydroxy-octadecylazanium
SMILESCCCCCCCCCCCCCCCCCCC(CC)C(CCCCCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCCCCC)[N+](O)(CCCC)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C80H164NO/c1-7-13-18-22-26-30-34-38-42-46-50-54-58-62-66-70-74-79(12-6)80(75-71-67-63-59-55-51-47-43-39-35-31-27-23-19-14-8-2,76-72-68-64-60-56-52-48-44-40-36-32-28-24-20-15-9-3)81(82,77-17-11-5)78-73-69-65-61-57-53-49-45-41-37-33-29-25-21-16-10-4/h79,82H,7-78H2,1-6H3/q+1
InChIKeyRROJALPBPTVHAT-UHFFFAOYSA-N
XLogP29.97
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds74
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001156.20
LogP ≤ 529.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze butyl-(20-ethyl-19-octadecyloctatriacontan-19-yl)-hydroxy-octadecylazanium 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 butyl-(20-ethyl-19-octadecyloctatriacontan-19-yl)-hydroxy-octadecylazanium?
The IUPAC name of butyl-(20-ethyl-19-octadecyloctatriacontan-19-yl)-hydroxy-octadecylazanium (CID 56605557) is butyl-(20-ethyl-19-octadecyloctatriacontan-19-yl)-hydroxy-octadecylazanium.
What is the SMILES notation for butyl-(20-ethyl-19-octadecyloctatriacontan-19-yl)-hydroxy-octadecylazanium?
The canonical SMILES for butyl-(20-ethyl-19-octadecyloctatriacontan-19-yl)-hydroxy-octadecylazanium is CCCCCCCCCCCCCCCCCCC(CC)C(CCCCCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCCCCC)[N+](O)(CCCC)CCCCCCCCCCCCCCCCCC.
What is the InChIKey of butyl-(20-ethyl-19-octadecyloctatriacontan-19-yl)-hydroxy-octadecylazanium?
The InChIKey is RROJALPBPTVHAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H164NO/c1-7-13-18-22-26-30-34-38-42-46-50-54-58-62-66-70-74-79(12-6)80(75-71-67-63-59-55-51-47-43-39-35-31-27-23-19-14-8-2,76-72-68-64-60-56-52-48-44-40-36-32-28-24-20-15-9-3)81(82,77-17-11-5)78-73-69-65-61-57-53-49-45-41-37-33-29-25-21-16-10-4/h79,82H,7-78H2,1-6H3/q+1.
What are the key properties of butyl-(20-ethyl-19-octadecyloctatriacontan-19-yl)-hydroxy-octadecylazanium?
butyl-(20-ethyl-19-octadecyloctatriacontan-19-yl)-hydroxy-octadecylazanium has a molecular weight of 1156.20 g/mol, XLogP of 29.97, 74 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-(20-ethyl-19-octadecyloctatriacontan-19-yl)-hydroxy-octadecylazanium is sourced from PubChem (CID 56605557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).