23-[(dimethylamino)methyl]pentatetracontane-22,24-dione

C48H95NO2 — CID 141463289

IUPAC23-[(dimethylamino)methyl]pentatetracontane-22,24-dione
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)C(CN(C)C)C(=O)CCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C48H95NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-47(50)46(45-49(3)4)48(51)44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h46H,5-45H2,1-4H3
InChIKeyCTYFFHBLBSETJA-UHFFFAOYSA-N
MW718.29 g/mol
LogP15.95
Rot. Bonds44

About 23-[(dimethylamino)methyl]pentatetracontane-22,24-dione

23-[(dimethylamino)methyl]pentatetracontane-22,24-dione (PubChem CID 141463289) has the molecular formula C48H95NO2 and a molecular weight of 718.29 g/mol. Its IUPAC name is 23-[(dimethylamino)methyl]pentatetracontane-22,24-dione.

Molecular Properties

Compound Name23-[(dimethylamino)methyl]pentatetracontane-22,24-dione
PubChem CID141463289
Molecular FormulaC48H95NO2
Molecular Weight718.29 g/mol
Exact Mass717.74
IUPAC Name23-[(dimethylamino)methyl]pentatetracontane-22,24-dione
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)C(CN(C)C)C(=O)CCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C48H95NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-47(50)46(45-49(3)4)48(51)44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h46H,5-45H2,1-4H3
InChIKeyCTYFFHBLBSETJA-UHFFFAOYSA-N
XLogP15.95
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds44
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.29
LogP ≤ 515.95
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'}

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Related Compounds

(9Z,28Z)-19-[(dimethylamino)methyl]heptatriaconta-9,28-diene-18,20-dione;sulfuric acid
CID 175302717
11-propylhenicosane-10,12-dione
CID 57313364
17-butyltritriacontane-16,18-dione
CID 173360243
13-pentadecylheptacosane-12,14-dione
CID 141100144
2-ethyl-3-oxoicosanoic acid
CID 57213641
3-oxo-2-tetradecylheptadecanoic acid
CID 54574565
(2S)-2-octyl-3-oxododecanoic acid
CID 154046678
2-octanoylhexadecanoic acid
CID 159011592
2-(dimethylamino)docosan-3-one
CID 174986692
(9Z,28Z)-19-[[amino(hydroxy)amino]methyl]heptatriaconta-9,28-diene-18,20-dione
CID 161286409
3-propyltridecane-2,4-dione
CID 24821904
13-(2-aminoethyl)pentacosane-12,14-dione
CID 87068334

Frequently Asked Questions

What is the IUPAC name of 23-[(dimethylamino)methyl]pentatetracontane-22,24-dione?
The IUPAC name of 23-[(dimethylamino)methyl]pentatetracontane-22,24-dione (CID 141463289) is 23-[(dimethylamino)methyl]pentatetracontane-22,24-dione.
What is the SMILES notation for 23-[(dimethylamino)methyl]pentatetracontane-22,24-dione?
The canonical SMILES for 23-[(dimethylamino)methyl]pentatetracontane-22,24-dione is CCCCCCCCCCCCCCCCCCCCCC(=O)C(CN(C)C)C(=O)CCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 23-[(dimethylamino)methyl]pentatetracontane-22,24-dione?
The InChIKey is CTYFFHBLBSETJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H95NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-47(50)46(45-49(3)4)48(51)44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h46H,5-45H2,1-4H3.
What are the key properties of 23-[(dimethylamino)methyl]pentatetracontane-22,24-dione?
23-[(dimethylamino)methyl]pentatetracontane-22,24-dione has a molecular weight of 718.29 g/mol, XLogP of 15.95, 44 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 23-[(dimethylamino)methyl]pentatetracontane-22,24-dione is sourced from PubChem (CID 141463289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).