bis(N-methyl-N-octadecyloctadecan-1-amine);(4-methylphenoxy)boronic acid

C81H163BN2O3 — CID 172837178

IUPACbis(N-methyl-N-octadecyloctadecan-1-amine);(4-methylphenoxy)boronic acid
SMILESCCCCCCCCCCCCCCCCCCN(C)CCCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCCN(C)CCCCCCCCCCCCCCCCCC.Cc1ccc(OB(O)O)cc1
InChIInChI=1S/2C37H77N.C7H9BO3/c2*1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38(3)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;1-6-2-4-7(5-3-6)11-8(9)10/h2*4-37H2,1-3H3;2-5,9-10H,1H3
InChIKeyWHPDIDCKEBBCCH-UHFFFAOYSA-N
MW1224.02 g/mol
LogP27.23
Rot. Bonds70

About bis(N-methyl-N-octadecyloctadecan-1-amine);(4-methylphenoxy)boronic acid

bis(N-methyl-N-octadecyloctadecan-1-amine);(4-methylphenoxy)boronic acid (PubChem CID 172837178) has the molecular formula C81H163BN2O3 and a molecular weight of 1224.02 g/mol. Its IUPAC name is bis(N-methyl-N-octadecyloctadecan-1-amine);(4-methylphenoxy)boronic acid.

Molecular Properties

Compound Namebis(N-methyl-N-octadecyloctadecan-1-amine);(4-methylphenoxy)boronic acid
PubChem CID172837178
Molecular FormulaC81H163BN2O3
Molecular Weight1224.02 g/mol
Exact Mass1223.28
IUPAC Namebis(N-methyl-N-octadecyloctadecan-1-amine);(4-methylphenoxy)boronic acid
SMILESCCCCCCCCCCCCCCCCCCN(C)CCCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCCN(C)CCCCCCCCCCCCCCCCCC.Cc1ccc(OB(O)O)cc1
InChIInChI=1S/2C37H77N.C7H9BO3/c2*1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38(3)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;1-6-2-4-7(5-3-6)11-8(9)10/h2*4-37H2,1-3H3;2-5,9-10H,1H3
InChIKeyWHPDIDCKEBBCCH-UHFFFAOYSA-N
XLogP27.23
TPSA56.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds70
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001224.02
LogP ≤ 527.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze bis(N-methyl-N-octadecyloctadecan-1-amine);(4-methylphenoxy)boronic acid 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(N-methyl-N-octadecyloctadecan-1-amine);(4-methylphenoxy)boronic acid?
The IUPAC name of bis(N-methyl-N-octadecyloctadecan-1-amine);(4-methylphenoxy)boronic acid (CID 172837178) is bis(N-methyl-N-octadecyloctadecan-1-amine);(4-methylphenoxy)boronic acid.
What is the SMILES notation for bis(N-methyl-N-octadecyloctadecan-1-amine);(4-methylphenoxy)boronic acid?
The canonical SMILES for bis(N-methyl-N-octadecyloctadecan-1-amine);(4-methylphenoxy)boronic acid is CCCCCCCCCCCCCCCCCCN(C)CCCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCCN(C)CCCCCCCCCCCCCCCCCC.Cc1ccc(OB(O)O)cc1.
What is the InChIKey of bis(N-methyl-N-octadecyloctadecan-1-amine);(4-methylphenoxy)boronic acid?
The InChIKey is WHPDIDCKEBBCCH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C37H77N.C7H9BO3/c2*1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38(3)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;1-6-2-4-7(5-3-6)11-8(9)10/h2*4-37H2,1-3H3;2-5,9-10H,1H3.
What are the key properties of bis(N-methyl-N-octadecyloctadecan-1-amine);(4-methylphenoxy)boronic acid?
bis(N-methyl-N-octadecyloctadecan-1-amine);(4-methylphenoxy)boronic acid has a molecular weight of 1224.02 g/mol, XLogP of 27.23, 70 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-methyl-N-octadecyloctadecan-1-amine);(4-methylphenoxy)boronic acid is sourced from PubChem (CID 172837178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).