17-[(dimethylamino)methyl]-18-(2-hydroxyethylamino)tetratriacontane-16,19-dione

C39H78N2O3 — CID 19378405

IUPAC17-[(dimethylamino)methyl]-18-(2-hydroxyethylamino)tetratriacontane-16,19-dione
SMILESCCCCCCCCCCCCCCCC(=O)C(CN(C)C)C(NCCO)C(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C39H78N2O3/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37(43)36(35-41(3)4)39(40-33-34-42)38(44)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h36,39-40,42H,5-35H2,1-4H3
InChIKeyUMOABAMCOAZWMY-UHFFFAOYSA-N
MW623.06 g/mol
LogP10.22
Rot. Bonds36

About 17-[(dimethylamino)methyl]-18-(2-hydroxyethylamino)tetratriacontane-16,19-dione

17-[(dimethylamino)methyl]-18-(2-hydroxyethylamino)tetratriacontane-16,19-dione (PubChem CID 19378405) has the molecular formula C39H78N2O3 and a molecular weight of 623.06 g/mol. Its IUPAC name is 17-[(dimethylamino)methyl]-18-(2-hydroxyethylamino)tetratriacontane-16,19-dione.

Molecular Properties

Compound Name17-[(dimethylamino)methyl]-18-(2-hydroxyethylamino)tetratriacontane-16,19-dione
PubChem CID19378405
Molecular FormulaC39H78N2O3
Molecular Weight623.06 g/mol
Exact Mass622.60
IUPAC Name17-[(dimethylamino)methyl]-18-(2-hydroxyethylamino)tetratriacontane-16,19-dione
SMILESCCCCCCCCCCCCCCCC(=O)C(CN(C)C)C(NCCO)C(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C39H78N2O3/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37(43)36(35-41(3)4)39(40-33-34-42)38(44)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h36,39-40,42H,5-35H2,1-4H3
InChIKeyUMOABAMCOAZWMY-UHFFFAOYSA-N
XLogP10.22
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds36
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.06
LogP ≤ 510.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 17-[(dimethylamino)methyl]-18-(2-hydroxyethylamino)tetratriacontane-16,19-dione?
The IUPAC name of 17-[(dimethylamino)methyl]-18-(2-hydroxyethylamino)tetratriacontane-16,19-dione (CID 19378405) is 17-[(dimethylamino)methyl]-18-(2-hydroxyethylamino)tetratriacontane-16,19-dione.
What is the SMILES notation for 17-[(dimethylamino)methyl]-18-(2-hydroxyethylamino)tetratriacontane-16,19-dione?
The canonical SMILES for 17-[(dimethylamino)methyl]-18-(2-hydroxyethylamino)tetratriacontane-16,19-dione is CCCCCCCCCCCCCCCC(=O)C(CN(C)C)C(NCCO)C(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of 17-[(dimethylamino)methyl]-18-(2-hydroxyethylamino)tetratriacontane-16,19-dione?
The InChIKey is UMOABAMCOAZWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H78N2O3/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37(43)36(35-41(3)4)39(40-33-34-42)38(44)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h36,39-40,42H,5-35H2,1-4H3.
What are the key properties of 17-[(dimethylamino)methyl]-18-(2-hydroxyethylamino)tetratriacontane-16,19-dione?
17-[(dimethylamino)methyl]-18-(2-hydroxyethylamino)tetratriacontane-16,19-dione has a molecular weight of 623.06 g/mol, XLogP of 10.22, 36 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 17-[(dimethylamino)methyl]-18-(2-hydroxyethylamino)tetratriacontane-16,19-dione is sourced from PubChem (CID 19378405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).