(9Z,28Z)-19-[methyl(propan-2-yl)amino]heptatriaconta-9,28-diene-18,20-dione

C41H77NO2 — CID 141268780

IUPAC(9Z,28Z)-19-[methyl(propan-2-yl)amino]heptatriaconta-9,28-diene-18,20-dione
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)C(C(=O)CCCCCCC/C=C\CCCCCCCC)N(C)C(C)C
InChIInChI=1S/C41H77NO2/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39(43)41(42(5)38(3)4)40(44)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,38,41H,6-19,24-37H2,1-5H3/b22-20-,23-21-
InChIKeyBPROSZHKWCSFSM-YEUCEMRASA-N
MW616.07 g/mol
LogP12.91
Rot. Bonds34

About (9Z,28Z)-19-[methyl(propan-2-yl)amino]heptatriaconta-9,28-diene-18,20-dione

(9Z,28Z)-19-[methyl(propan-2-yl)amino]heptatriaconta-9,28-diene-18,20-dione (PubChem CID 141268780) has the molecular formula C41H77NO2 and a molecular weight of 616.07 g/mol. Its IUPAC name is (9Z,28Z)-19-[methyl(propan-2-yl)amino]heptatriaconta-9,28-diene-18,20-dione.

Molecular Properties

Compound Name(9Z,28Z)-19-[methyl(propan-2-yl)amino]heptatriaconta-9,28-diene-18,20-dione
PubChem CID141268780
Molecular FormulaC41H77NO2
Molecular Weight616.07 g/mol
Exact Mass615.60
IUPAC Name(9Z,28Z)-19-[methyl(propan-2-yl)amino]heptatriaconta-9,28-diene-18,20-dione
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)C(C(=O)CCCCCCC/C=C\CCCCCCCC)N(C)C(C)C
InChIInChI=1S/C41H77NO2/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39(43)41(42(5)38(3)4)40(44)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,38,41H,6-19,24-37H2,1-5H3/b22-20-,23-21-
InChIKeyBPROSZHKWCSFSM-YEUCEMRASA-N
XLogP12.91
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds34
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.07
LogP ≤ 512.91
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-[methyl(propan-2-yl)amino]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

Related Compounds

(Z,2S)-2-(dimethylamino)-3-oxoicos-11-enoic acid
CID 87401017
N,N-dimethylmethanamine;(9Z,19R,29Z)-19-methyloctatriaconta-9,29-diene-18,21-dione
CID 138683043
(9Z,28Z)-19-[(dimethylamino)methyl]heptatriaconta-9,28-diene-18,20-dione;sulfuric acid
CID 175302717
(6Z,9Z,28Z,31Z)-19-[1-(1,3-dioxolan-4-yl)ethyl-methylamino]heptatriaconta-6,9,28,31-tetraene-18,20-dione
CID 153487289
(9Z,28Z)-19-acetylheptatriaconta-9,28-diene-18,20-dione
CID 87720079
(9Z,29Z)-19-methyloctatriaconta-9,29-diene-18,21-dione
CID 87602106
(Z)-N-methyl-N-[(Z)-octadec-9-enoyl]octadec-9-enamide
CID 87122840
(7Z,11Z,15Z,19Z)-2-methylpentacosa-7,11,15,19-tetraen-3-one
CID 140679119
1,2-dihydroxytetracos-12-en-3-one
CID 172996301
formaldehyde;octadec-9-enoic acid
CID 159210703
(E)-triacont-15-ene-8,23-dione
CID 11849500
N,N-dimethylmethanamine;(Z)-octadec-9-enamide;dihydrochloride
CID 174573210

Frequently Asked Questions

What is the IUPAC name of (9Z,28Z)-19-[methyl(propan-2-yl)amino]heptatriaconta-9,28-diene-18,20-dione?
The IUPAC name of (9Z,28Z)-19-[methyl(propan-2-yl)amino]heptatriaconta-9,28-diene-18,20-dione (CID 141268780) is (9Z,28Z)-19-[methyl(propan-2-yl)amino]heptatriaconta-9,28-diene-18,20-dione.
What is the SMILES notation for (9Z,28Z)-19-[methyl(propan-2-yl)amino]heptatriaconta-9,28-diene-18,20-dione?
The canonical SMILES for (9Z,28Z)-19-[methyl(propan-2-yl)amino]heptatriaconta-9,28-diene-18,20-dione is CCCCCCCC/C=C\CCCCCCCC(=O)C(C(=O)CCCCCCC/C=C\CCCCCCCC)N(C)C(C)C.
What is the InChIKey of (9Z,28Z)-19-[methyl(propan-2-yl)amino]heptatriaconta-9,28-diene-18,20-dione?
The InChIKey is BPROSZHKWCSFSM-YEUCEMRASA-N. The full InChI is InChI=1S/C41H77NO2/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39(43)41(42(5)38(3)4)40(44)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,38,41H,6-19,24-37H2,1-5H3/b22-20-,23-21-.
What are the key properties of (9Z,28Z)-19-[methyl(propan-2-yl)amino]heptatriaconta-9,28-diene-18,20-dione?
(9Z,28Z)-19-[methyl(propan-2-yl)amino]heptatriaconta-9,28-diene-18,20-dione has a molecular weight of 616.07 g/mol, XLogP of 12.91, 34 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,28Z)-19-[methyl(propan-2-yl)amino]heptatriaconta-9,28-diene-18,20-dione is sourced from PubChem (CID 141268780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).