3-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxy-N,N-dimethylpropan-1-amine

C42H79NO — CID 53258872

IUPAC3-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxy-N,N-dimethylpropan-1-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)OCCCN(C)C
InChIInChI=1S/C42H79NO/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-42(44-41-37-40-43(3)4)39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,42H,5-12,17-18,23-41H2,1-4H3/b15-13-,16-14-,21-19-,22-20-
InChIKeyDIIXYZRGUJMAPE-KWXKLSQISA-N
MW614.10 g/mol
LogP13.73
Rot. Bonds35

About 3-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxy-N,N-dimethylpropan-1-amine

3-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxy-N,N-dimethylpropan-1-amine (PubChem CID 53258872) has the molecular formula C42H79NO and a molecular weight of 614.10 g/mol. Its IUPAC name is 3-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxy-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxy-N,N-dimethylpropan-1-amine
PubChem CID53258872
Molecular FormulaC42H79NO
Molecular Weight614.10 g/mol
Exact Mass613.62
IUPAC Name3-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxy-N,N-dimethylpropan-1-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)OCCCN(C)C
InChIInChI=1S/C42H79NO/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-42(44-41-37-40-43(3)4)39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,42H,5-12,17-18,23-41H2,1-4H3/b15-13-,16-14-,21-19-,22-20-
InChIKeyDIIXYZRGUJMAPE-KWXKLSQISA-N
XLogP13.73
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds35
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.10
LogP ≤ 513.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxy-N,N-dimethylpropan-1-amine 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 3-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxy-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxy-N,N-dimethylpropan-1-amine (CID 53258872) is 3-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxy-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxy-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxy-N,N-dimethylpropan-1-amine is CCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)OCCCN(C)C.
What is the InChIKey of 3-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxy-N,N-dimethylpropan-1-amine?
The InChIKey is DIIXYZRGUJMAPE-KWXKLSQISA-N. The full InChI is InChI=1S/C42H79NO/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-42(44-41-37-40-43(3)4)39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,42H,5-12,17-18,23-41H2,1-4H3/b15-13-,16-14-,21-19-,22-20-.
What are the key properties of 3-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxy-N,N-dimethylpropan-1-amine?
3-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxy-N,N-dimethylpropan-1-amine has a molecular weight of 614.10 g/mol, XLogP of 13.73, 35 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxy-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 53258872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).