19-(dimethylamino)-19-ethylheptatriaconta-9,28-diene-18,20-dione

C41H77NO2 — CID 54410360

IUPAC19-(dimethylamino)-19-ethylheptatriaconta-9,28-diene-18,20-dione
SMILESCCCCCCCCC=CCCCCCCCC(=O)C(CC)(C(=O)CCCCCCCC=CCCCCCCCC)N(C)C
InChIInChI=1S/C41H77NO2/c1-6-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(43)41(8-3,42(4)5)40(44)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-7-2/h21-24H,6-20,25-38H2,1-5H3
InChIKeyVTROITSGDDICNE-UHFFFAOYSA-N
MW616.07 g/mol
LogP12.91
Rot. Bonds34

About 19-(dimethylamino)-19-ethylheptatriaconta-9,28-diene-18,20-dione

19-(dimethylamino)-19-ethylheptatriaconta-9,28-diene-18,20-dione (PubChem CID 54410360) has the molecular formula C41H77NO2 and a molecular weight of 616.07 g/mol. Its IUPAC name is 19-(dimethylamino)-19-ethylheptatriaconta-9,28-diene-18,20-dione.

Molecular Properties

Compound Name19-(dimethylamino)-19-ethylheptatriaconta-9,28-diene-18,20-dione
PubChem CID54410360
Molecular FormulaC41H77NO2
Molecular Weight616.07 g/mol
Exact Mass615.60
IUPAC Name19-(dimethylamino)-19-ethylheptatriaconta-9,28-diene-18,20-dione
SMILESCCCCCCCCC=CCCCCCCCC(=O)C(CC)(C(=O)CCCCCCCC=CCCCCCCCC)N(C)C
InChIInChI=1S/C41H77NO2/c1-6-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(43)41(8-3,42(4)5)40(44)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-7-2/h21-24H,6-20,25-38H2,1-5H3
InChIKeyVTROITSGDDICNE-UHFFFAOYSA-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'}

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Frequently Asked Questions

What is the IUPAC name of 19-(dimethylamino)-19-ethylheptatriaconta-9,28-diene-18,20-dione?
The IUPAC name of 19-(dimethylamino)-19-ethylheptatriaconta-9,28-diene-18,20-dione (CID 54410360) is 19-(dimethylamino)-19-ethylheptatriaconta-9,28-diene-18,20-dione.
What is the SMILES notation for 19-(dimethylamino)-19-ethylheptatriaconta-9,28-diene-18,20-dione?
The canonical SMILES for 19-(dimethylamino)-19-ethylheptatriaconta-9,28-diene-18,20-dione is CCCCCCCCC=CCCCCCCCC(=O)C(CC)(C(=O)CCCCCCCC=CCCCCCCCC)N(C)C.
What is the InChIKey of 19-(dimethylamino)-19-ethylheptatriaconta-9,28-diene-18,20-dione?
The InChIKey is VTROITSGDDICNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H77NO2/c1-6-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(43)41(8-3,42(4)5)40(44)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-7-2/h21-24H,6-20,25-38H2,1-5H3.
What are the key properties of 19-(dimethylamino)-19-ethylheptatriaconta-9,28-diene-18,20-dione?
19-(dimethylamino)-19-ethylheptatriaconta-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 19-(dimethylamino)-19-ethylheptatriaconta-9,28-diene-18,20-dione is sourced from PubChem (CID 54410360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).