(Z)-N,N,N',N'-tetrakis(11-methyldodecyl)but-2-enediamide

C56H110N2O2 — CID 87787936

IUPAC(Z)-N,N,N',N'-tetrakis(11-methyldodecyl)but-2-enediamide
SMILESCC(C)CCCCCCCCCCN(CCCCCCCCCCC(C)C)C(=O)/C=C\C(=O)N(CCCCCCCCCCC(C)C)CCCCCCCCCCC(C)C
InChIInChI=1S/C56H110N2O2/c1-51(2)41-33-25-17-9-13-21-29-37-47-57(48-38-30-22-14-10-18-26-34-42-52(3)4)55(59)45-46-56(60)58(49-39-31-23-15-11-19-27-35-43-53(5)6)50-40-32-24-16-12-20-28-36-44-54(7)8/h45-46,51-54H,9-44,47-50H2,1-8H3/b46-45-
InChIKeyCCQKTVIFIDCPIB-KZXRXFMCSA-N
MW843.51 g/mol
LogP17.87
Rot. Bonds46

About (Z)-N,N,N',N'-tetrakis(11-methyldodecyl)but-2-enediamide

(Z)-N,N,N',N'-tetrakis(11-methyldodecyl)but-2-enediamide (PubChem CID 87787936) has the molecular formula C56H110N2O2 and a molecular weight of 843.51 g/mol. Its IUPAC name is (Z)-N,N,N',N'-tetrakis(11-methyldodecyl)but-2-enediamide.

Molecular Properties

Compound Name(Z)-N,N,N',N'-tetrakis(11-methyldodecyl)but-2-enediamide
PubChem CID87787936
Molecular FormulaC56H110N2O2
Molecular Weight843.51 g/mol
Exact Mass842.86
IUPAC Name(Z)-N,N,N',N'-tetrakis(11-methyldodecyl)but-2-enediamide
SMILESCC(C)CCCCCCCCCCN(CCCCCCCCCCC(C)C)C(=O)/C=C\C(=O)N(CCCCCCCCCCC(C)C)CCCCCCCCCCC(C)C
InChIInChI=1S/C56H110N2O2/c1-51(2)41-33-25-17-9-13-21-29-37-47-57(48-38-30-22-14-10-18-26-34-42-52(3)4)55(59)45-46-56(60)58(49-39-31-23-15-11-19-27-35-43-53(5)6)50-40-32-24-16-12-20-28-36-44-54(7)8/h45-46,51-54H,9-44,47-50H2,1-8H3/b46-45-
InChIKeyCCQKTVIFIDCPIB-KZXRXFMCSA-N
XLogP17.87
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds46
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.51
LogP ≤ 517.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-N,N,N',N'-tetrakis(11-methyldodecyl)but-2-enediamide 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 (Z)-N,N,N',N'-tetrakis(11-methyldodecyl)but-2-enediamide?
The IUPAC name of (Z)-N,N,N',N'-tetrakis(11-methyldodecyl)but-2-enediamide (CID 87787936) is (Z)-N,N,N',N'-tetrakis(11-methyldodecyl)but-2-enediamide.
What is the SMILES notation for (Z)-N,N,N',N'-tetrakis(11-methyldodecyl)but-2-enediamide?
The canonical SMILES for (Z)-N,N,N',N'-tetrakis(11-methyldodecyl)but-2-enediamide is CC(C)CCCCCCCCCCN(CCCCCCCCCCC(C)C)C(=O)/C=C\C(=O)N(CCCCCCCCCCC(C)C)CCCCCCCCCCC(C)C.
What is the InChIKey of (Z)-N,N,N',N'-tetrakis(11-methyldodecyl)but-2-enediamide?
The InChIKey is CCQKTVIFIDCPIB-KZXRXFMCSA-N. The full InChI is InChI=1S/C56H110N2O2/c1-51(2)41-33-25-17-9-13-21-29-37-47-57(48-38-30-22-14-10-18-26-34-42-52(3)4)55(59)45-46-56(60)58(49-39-31-23-15-11-19-27-35-43-53(5)6)50-40-32-24-16-12-20-28-36-44-54(7)8/h45-46,51-54H,9-44,47-50H2,1-8H3/b46-45-.
What are the key properties of (Z)-N,N,N',N'-tetrakis(11-methyldodecyl)but-2-enediamide?
(Z)-N,N,N',N'-tetrakis(11-methyldodecyl)but-2-enediamide has a molecular weight of 843.51 g/mol, XLogP of 17.87, 46 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N,N,N',N'-tetrakis(11-methyldodecyl)but-2-enediamide is sourced from PubChem (CID 87787936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).