(9Z,29Z)-19-[(dimethylamino)methyl]octatriaconta-9,29-diene-18,21-dione

C41H77NO2 — CID 25261104

IUPAC(9Z,29Z)-19-[(dimethylamino)methyl]octatriaconta-9,29-diene-18,21-dione
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)CC(CN(C)C)C(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C41H77NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(43)37-39(38-42(3)4)41(44)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,39H,5-18,23-38H2,1-4H3/b21-19-,22-20-
InChIKeyFHRQPRSLYVZWMV-WRBBJXAJSA-N
MW616.07 g/mol
LogP12.77
Rot. Bonds35

About (9Z,29Z)-19-[(dimethylamino)methyl]octatriaconta-9,29-diene-18,21-dione

(9Z,29Z)-19-[(dimethylamino)methyl]octatriaconta-9,29-diene-18,21-dione (PubChem CID 25261104) has the molecular formula C41H77NO2 and a molecular weight of 616.07 g/mol. Its IUPAC name is (9Z,29Z)-19-[(dimethylamino)methyl]octatriaconta-9,29-diene-18,21-dione.

Molecular Properties

Compound Name(9Z,29Z)-19-[(dimethylamino)methyl]octatriaconta-9,29-diene-18,21-dione
PubChem CID25261104
Molecular FormulaC41H77NO2
Molecular Weight616.07 g/mol
Exact Mass615.60
IUPAC Name(9Z,29Z)-19-[(dimethylamino)methyl]octatriaconta-9,29-diene-18,21-dione
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)CC(CN(C)C)C(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C41H77NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(43)37-39(38-42(3)4)41(44)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,39H,5-18,23-38H2,1-4H3/b21-19-,22-20-
InChIKeyFHRQPRSLYVZWMV-WRBBJXAJSA-N
XLogP12.77
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds35
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.07
LogP ≤ 512.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (9Z,29Z)-19-[(dimethylamino)methyl]octatriaconta-9,29-diene-18,21-dione?
The IUPAC name of (9Z,29Z)-19-[(dimethylamino)methyl]octatriaconta-9,29-diene-18,21-dione (CID 25261104) is (9Z,29Z)-19-[(dimethylamino)methyl]octatriaconta-9,29-diene-18,21-dione.
What is the SMILES notation for (9Z,29Z)-19-[(dimethylamino)methyl]octatriaconta-9,29-diene-18,21-dione?
The canonical SMILES for (9Z,29Z)-19-[(dimethylamino)methyl]octatriaconta-9,29-diene-18,21-dione is CCCCCCCC/C=C\CCCCCCCC(=O)CC(CN(C)C)C(=O)CCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of (9Z,29Z)-19-[(dimethylamino)methyl]octatriaconta-9,29-diene-18,21-dione?
The InChIKey is FHRQPRSLYVZWMV-WRBBJXAJSA-N. The full InChI is InChI=1S/C41H77NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(43)37-39(38-42(3)4)41(44)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,39H,5-18,23-38H2,1-4H3/b21-19-,22-20-.
What are the key properties of (9Z,29Z)-19-[(dimethylamino)methyl]octatriaconta-9,29-diene-18,21-dione?
(9Z,29Z)-19-[(dimethylamino)methyl]octatriaconta-9,29-diene-18,21-dione has a molecular weight of 616.07 g/mol, XLogP of 12.77, 35 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,29Z)-19-[(dimethylamino)methyl]octatriaconta-9,29-diene-18,21-dione is sourced from PubChem (CID 25261104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).