1-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]piperidine

C42H77N — CID 71553667

IUPAC1-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]piperidine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)N1CCCCC1
InChIInChI=1S/C42H77N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34-38-42(43-40-36-33-37-41-43)39-35-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,42H,3-10,15-16,21-41H2,1-2H3/b13-11-,14-12-,19-17-,20-18-
InChIKeyITNABPZARODOIJ-MAZCIEHSSA-N
MW596.09 g/mol
LogP14.25
Rot. Bonds31

About 1-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]piperidine

1-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]piperidine (PubChem CID 71553667) has the molecular formula C42H77N and a molecular weight of 596.09 g/mol. Its IUPAC name is 1-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]piperidine.

Molecular Properties

Compound Name1-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]piperidine
PubChem CID71553667
Molecular FormulaC42H77N
Molecular Weight596.09 g/mol
Exact Mass595.61
IUPAC Name1-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]piperidine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)N1CCCCC1
InChIInChI=1S/C42H77N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34-38-42(43-40-36-33-37-41-43)39-35-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,42H,3-10,15-16,21-41H2,1-2H3/b13-11-,14-12-,19-17-,20-18-
InChIKeyITNABPZARODOIJ-MAZCIEHSSA-N
XLogP14.25
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds31
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.09
LogP ≤ 514.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]piperidine 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 1-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]piperidine?
The IUPAC name of 1-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]piperidine (CID 71553667) is 1-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]piperidine.
What is the SMILES notation for 1-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]piperidine?
The canonical SMILES for 1-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]piperidine is CCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)N1CCCCC1.
What is the InChIKey of 1-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]piperidine?
The InChIKey is ITNABPZARODOIJ-MAZCIEHSSA-N. The full InChI is InChI=1S/C42H77N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34-38-42(43-40-36-33-37-41-43)39-35-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,42H,3-10,15-16,21-41H2,1-2H3/b13-11-,14-12-,19-17-,20-18-.
What are the key properties of 1-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]piperidine?
1-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]piperidine has a molecular weight of 596.09 g/mol, XLogP of 14.25, 31 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]piperidine is sourced from PubChem (CID 71553667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).