(9Z,28Z)-19-(1-methyl-2H-pyridin-4-yl)heptatriaconta-9,28-diene-18,20-dione

C43H75NO2 — CID 156693441

IUPAC(9Z,28Z)-19-(1-methyl-2H-pyridin-4-yl)heptatriaconta-9,28-diene-18,20-dione
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)C(C(=O)CCCCCCC/C=C\CCCCCCCC)C1=CCN(C)C=C1
InChIInChI=1S/C43H75NO2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(45)43(40-36-38-44(3)39-37-40)42(46)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,36-38,43H,4-17,22-35,39H2,1-3H3/b20-18-,21-19-
InChIKeyXEDGRGHBLKSEAP-AUYXYSRISA-N
MW638.08 g/mol
LogP13.20
Rot. Bonds33

About (9Z,28Z)-19-(1-methyl-2H-pyridin-4-yl)heptatriaconta-9,28-diene-18,20-dione

(9Z,28Z)-19-(1-methyl-2H-pyridin-4-yl)heptatriaconta-9,28-diene-18,20-dione (PubChem CID 156693441) has the molecular formula C43H75NO2 and a molecular weight of 638.08 g/mol. Its IUPAC name is (9Z,28Z)-19-(1-methyl-2H-pyridin-4-yl)heptatriaconta-9,28-diene-18,20-dione.

Molecular Properties

Compound Name(9Z,28Z)-19-(1-methyl-2H-pyridin-4-yl)heptatriaconta-9,28-diene-18,20-dione
PubChem CID156693441
Molecular FormulaC43H75NO2
Molecular Weight638.08 g/mol
Exact Mass637.58
IUPAC Name(9Z,28Z)-19-(1-methyl-2H-pyridin-4-yl)heptatriaconta-9,28-diene-18,20-dione
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)C(C(=O)CCCCCCC/C=C\CCCCCCCC)C1=CCN(C)C=C1
InChIInChI=1S/C43H75NO2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(45)43(40-36-38-44(3)39-37-40)42(46)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,36-38,43H,4-17,22-35,39H2,1-3H3/b20-18-,21-19-
InChIKeyXEDGRGHBLKSEAP-AUYXYSRISA-N
XLogP13.20
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds33
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.08
LogP ≤ 513.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (9Z,28Z)-19-(1-methyl-2H-pyridin-4-yl)heptatriaconta-9,28-diene-18,20-dione 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 (9Z,28Z)-19-(1-methyl-2H-pyridin-4-yl)heptatriaconta-9,28-diene-18,20-dione?
The IUPAC name of (9Z,28Z)-19-(1-methyl-2H-pyridin-4-yl)heptatriaconta-9,28-diene-18,20-dione (CID 156693441) is (9Z,28Z)-19-(1-methyl-2H-pyridin-4-yl)heptatriaconta-9,28-diene-18,20-dione.
What is the SMILES notation for (9Z,28Z)-19-(1-methyl-2H-pyridin-4-yl)heptatriaconta-9,28-diene-18,20-dione?
The canonical SMILES for (9Z,28Z)-19-(1-methyl-2H-pyridin-4-yl)heptatriaconta-9,28-diene-18,20-dione is CCCCCCCC/C=C\CCCCCCCC(=O)C(C(=O)CCCCCCC/C=C\CCCCCCCC)C1=CCN(C)C=C1.
What is the InChIKey of (9Z,28Z)-19-(1-methyl-2H-pyridin-4-yl)heptatriaconta-9,28-diene-18,20-dione?
The InChIKey is XEDGRGHBLKSEAP-AUYXYSRISA-N. The full InChI is InChI=1S/C43H75NO2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(45)43(40-36-38-44(3)39-37-40)42(46)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,36-38,43H,4-17,22-35,39H2,1-3H3/b20-18-,21-19-.
What are the key properties of (9Z,28Z)-19-(1-methyl-2H-pyridin-4-yl)heptatriaconta-9,28-diene-18,20-dione?
(9Z,28Z)-19-(1-methyl-2H-pyridin-4-yl)heptatriaconta-9,28-diene-18,20-dione has a molecular weight of 638.08 g/mol, XLogP of 13.20, 33 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,28Z)-19-(1-methyl-2H-pyridin-4-yl)heptatriaconta-9,28-diene-18,20-dione is sourced from PubChem (CID 156693441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).