bis(11-methoxy-11-oxoundecyl)-methyl-octadecylazanium chloride

C43H86ClNO4 — CID 127032745

IUPACbis(11-methoxy-11-oxoundecyl)-methyl-octadecylazanium chloride
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(CCCCCCCCCCC(=O)OC)CCCCCCCCCCC(=O)OC.[Cl-]
InChIInChI=1S/C43H86NO4.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-19-24-29-34-39-44(2,40-35-30-25-20-17-22-27-32-37-42(45)47-3)41-36-31-26-21-18-23-28-33-38-43(46)48-4;/h5-41H2,1-4H3;1H/q+1;/p-1
InChIKeySTRACNPEYNBLRZ-UHFFFAOYSA-M
MW716.62 g/mol
LogP10.07
Rot. Bonds39

About bis(11-methoxy-11-oxoundecyl)-methyl-octadecylazanium chloride

bis(11-methoxy-11-oxoundecyl)-methyl-octadecylazanium chloride (PubChem CID 127032745) has the molecular formula C43H86ClNO4 and a molecular weight of 716.62 g/mol. Its IUPAC name is bis(11-methoxy-11-oxoundecyl)-methyl-octadecylazanium chloride.

Molecular Properties

Compound Namebis(11-methoxy-11-oxoundecyl)-methyl-octadecylazanium chloride
PubChem CID127032745
Molecular FormulaC43H86ClNO4
Molecular Weight716.62 g/mol
Exact Mass715.62
IUPAC Namebis(11-methoxy-11-oxoundecyl)-methyl-octadecylazanium chloride
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(CCCCCCCCCCC(=O)OC)CCCCCCCCCCC(=O)OC.[Cl-]
InChIInChI=1S/C43H86NO4.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-19-24-29-34-39-44(2,40-35-30-25-20-17-22-27-32-37-42(45)47-3)41-36-31-26-21-18-23-28-33-38-43(46)48-4;/h5-41H2,1-4H3;1H/q+1;/p-1
InChIKeySTRACNPEYNBLRZ-UHFFFAOYSA-M
XLogP10.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds39
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.62
LogP ≤ 510.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze bis(11-methoxy-11-oxoundecyl)-methyl-octadecylazanium chloride 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 bis(11-methoxy-11-oxoundecyl)-methyl-octadecylazanium chloride?
The IUPAC name of bis(11-methoxy-11-oxoundecyl)-methyl-octadecylazanium chloride (CID 127032745) is bis(11-methoxy-11-oxoundecyl)-methyl-octadecylazanium chloride.
What is the SMILES notation for bis(11-methoxy-11-oxoundecyl)-methyl-octadecylazanium chloride?
The canonical SMILES for bis(11-methoxy-11-oxoundecyl)-methyl-octadecylazanium chloride is CCCCCCCCCCCCCCCCCC[N+](C)(CCCCCCCCCCC(=O)OC)CCCCCCCCCCC(=O)OC.[Cl-].
What is the InChIKey of bis(11-methoxy-11-oxoundecyl)-methyl-octadecylazanium chloride?
The InChIKey is STRACNPEYNBLRZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C43H86NO4.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-19-24-29-34-39-44(2,40-35-30-25-20-17-22-27-32-37-42(45)47-3)41-36-31-26-21-18-23-28-33-38-43(46)48-4;/h5-41H2,1-4H3;1H/q+1;/p-1.
What are the key properties of bis(11-methoxy-11-oxoundecyl)-methyl-octadecylazanium chloride?
bis(11-methoxy-11-oxoundecyl)-methyl-octadecylazanium chloride has a molecular weight of 716.62 g/mol, XLogP of 10.07, 39 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(11-methoxy-11-oxoundecyl)-methyl-octadecylazanium chloride is sourced from PubChem (CID 127032745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).