2-[[3-(dimethylamino)propylamino]methyl]-1-[(4-hydroxyphenyl)methyl]-5-octadecoxypyridin-4-one

C36H61N3O3 — CID 14749981

IUPAC2-[[3-(dimethylamino)propylamino]methyl]-1-[(4-hydroxyphenyl)methyl]-5-octadecoxypyridin-4-one
SMILESCCCCCCCCCCCCCCCCCCOc1cn(Cc2ccc(O)cc2)c(CNCCCN(C)C)cc1=O
InChIInChI=1S/C36H61N3O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-27-42-36-31-39(30-32-21-23-34(40)24-22-32)33(28-35(36)41)29-37-25-20-26-38(2)3/h21-24,28,31,37,40H,4-20,25-27,29-30H2,1-3H3
InChIKeyIMGGPTFFKKNZFE-UHFFFAOYSA-N
MW583.90 g/mol
LogP8.28
Rot. Bonds26

About 2-[[3-(dimethylamino)propylamino]methyl]-1-[(4-hydroxyphenyl)methyl]-5-octadecoxypyridin-4-one

2-[[3-(dimethylamino)propylamino]methyl]-1-[(4-hydroxyphenyl)methyl]-5-octadecoxypyridin-4-one (PubChem CID 14749981) has the molecular formula C36H61N3O3 and a molecular weight of 583.90 g/mol. Its IUPAC name is 2-[[3-(dimethylamino)propylamino]methyl]-1-[(4-hydroxyphenyl)methyl]-5-octadecoxypyridin-4-one.

Molecular Properties

Compound Name2-[[3-(dimethylamino)propylamino]methyl]-1-[(4-hydroxyphenyl)methyl]-5-octadecoxypyridin-4-one
PubChem CID14749981
Molecular FormulaC36H61N3O3
Molecular Weight583.90 g/mol
Exact Mass583.47
IUPAC Name2-[[3-(dimethylamino)propylamino]methyl]-1-[(4-hydroxyphenyl)methyl]-5-octadecoxypyridin-4-one
SMILESCCCCCCCCCCCCCCCCCCOc1cn(Cc2ccc(O)cc2)c(CNCCCN(C)C)cc1=O
InChIInChI=1S/C36H61N3O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-27-42-36-31-39(30-32-21-23-34(40)24-22-32)33(28-35(36)41)29-37-25-20-26-38(2)3/h21-24,28,31,37,40H,4-20,25-27,29-30H2,1-3H3
InChIKeyIMGGPTFFKKNZFE-UHFFFAOYSA-N
XLogP8.28
TPSA66.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.90
LogP ≤ 58.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2-[[3-(dimethylamino)propylamino]methyl]-1-[(4-hydroxyphenyl)methyl]-5-octadecoxypyridin-4-one?
The IUPAC name of 2-[[3-(dimethylamino)propylamino]methyl]-1-[(4-hydroxyphenyl)methyl]-5-octadecoxypyridin-4-one (CID 14749981) is 2-[[3-(dimethylamino)propylamino]methyl]-1-[(4-hydroxyphenyl)methyl]-5-octadecoxypyridin-4-one.
What is the SMILES notation for 2-[[3-(dimethylamino)propylamino]methyl]-1-[(4-hydroxyphenyl)methyl]-5-octadecoxypyridin-4-one?
The canonical SMILES for 2-[[3-(dimethylamino)propylamino]methyl]-1-[(4-hydroxyphenyl)methyl]-5-octadecoxypyridin-4-one is CCCCCCCCCCCCCCCCCCOc1cn(Cc2ccc(O)cc2)c(CNCCCN(C)C)cc1=O.
What is the InChIKey of 2-[[3-(dimethylamino)propylamino]methyl]-1-[(4-hydroxyphenyl)methyl]-5-octadecoxypyridin-4-one?
The InChIKey is IMGGPTFFKKNZFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H61N3O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-27-42-36-31-39(30-32-21-23-34(40)24-22-32)33(28-35(36)41)29-37-25-20-26-38(2)3/h21-24,28,31,37,40H,4-20,25-27,29-30H2,1-3H3.
What are the key properties of 2-[[3-(dimethylamino)propylamino]methyl]-1-[(4-hydroxyphenyl)methyl]-5-octadecoxypyridin-4-one?
2-[[3-(dimethylamino)propylamino]methyl]-1-[(4-hydroxyphenyl)methyl]-5-octadecoxypyridin-4-one has a molecular weight of 583.90 g/mol, XLogP of 8.28, 26 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(dimethylamino)propylamino]methyl]-1-[(4-hydroxyphenyl)methyl]-5-octadecoxypyridin-4-one is sourced from PubChem (CID 14749981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).