1,3-bis[(didodecylamino)methyl]-4-hydroxyimidazol-2-one

C53H106N4O2 — CID 54036253

IUPAC1,3-bis[(didodecylamino)methyl]-4-hydroxyimidazol-2-one
SMILESCCCCCCCCCCCCN(CCCCCCCCCCCC)Cn1cc(O)n(CN(CCCCCCCCCCCC)CCCCCCCCCCCC)c1=O
InChIInChI=1S/C53H106N4O2/c1-5-9-13-17-21-25-29-33-37-41-45-54(46-42-38-34-30-26-22-18-14-10-6-2)50-56-49-52(58)57(53(56)59)51-55(47-43-39-35-31-27-23-19-15-11-7-3)48-44-40-36-32-28-24-20-16-12-8-4/h49,58H,5-48,50-51H2,1-4H3
InChIKeyLJDWWPSHTKHLDK-UHFFFAOYSA-N
MW831.46 g/mol
LogP16.56
Rot. Bonds48

About 1,3-bis[(didodecylamino)methyl]-4-hydroxyimidazol-2-one

1,3-bis[(didodecylamino)methyl]-4-hydroxyimidazol-2-one (PubChem CID 54036253) has the molecular formula C53H106N4O2 and a molecular weight of 831.46 g/mol. Its IUPAC name is 1,3-bis[(didodecylamino)methyl]-4-hydroxyimidazol-2-one.

Molecular Properties

Compound Name1,3-bis[(didodecylamino)methyl]-4-hydroxyimidazol-2-one
PubChem CID54036253
Molecular FormulaC53H106N4O2
Molecular Weight831.46 g/mol
Exact Mass830.83
IUPAC Name1,3-bis[(didodecylamino)methyl]-4-hydroxyimidazol-2-one
SMILESCCCCCCCCCCCCN(CCCCCCCCCCCC)Cn1cc(O)n(CN(CCCCCCCCCCCC)CCCCCCCCCCCC)c1=O
InChIInChI=1S/C53H106N4O2/c1-5-9-13-17-21-25-29-33-37-41-45-54(46-42-38-34-30-26-22-18-14-10-6-2)50-56-49-52(58)57(53(56)59)51-55(47-43-39-35-31-27-23-19-15-11-7-3)48-44-40-36-32-28-24-20-16-12-8-4/h49,58H,5-48,50-51H2,1-4H3
InChIKeyLJDWWPSHTKHLDK-UHFFFAOYSA-N
XLogP16.56
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds48
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.46
LogP ≤ 516.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-dodecyl-4-hydroxy-1-methylimidazol-2-one
CID 91073512
4-cyclopentyl-1,3-bis[(dibutylamino)methyl]-5-hydroxyimidazol-2-one
CID 54328687
N,N-dipentylpentadecan-1-amine
CID 139722952
N,N-didodecyltridecan-1-amine
CID 87212898
N,N-dioctyloctan-1-amine
CID 14227
N,N-dihexyloctan-1-amine
CID 21418080
N-docosyl-N-icosyldocosan-1-amine
CID 23464225
N,N-dipentylhexadecan-1-amine
CID 139723811
N,N,N',N'-tetra(undecyl)pentane-1,5-diamine
CID 152635971
N-pentadecyl-N-pentylpentadecan-1-amine
CID 139722928
N-heptadecyl-N-heptylheptadecan-1-amine
CID 139722683
N,N-didecyltridecan-1-amine
CID 139723202

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[(didodecylamino)methyl]-4-hydroxyimidazol-2-one?
The IUPAC name of 1,3-bis[(didodecylamino)methyl]-4-hydroxyimidazol-2-one (CID 54036253) is 1,3-bis[(didodecylamino)methyl]-4-hydroxyimidazol-2-one.
What is the SMILES notation for 1,3-bis[(didodecylamino)methyl]-4-hydroxyimidazol-2-one?
The canonical SMILES for 1,3-bis[(didodecylamino)methyl]-4-hydroxyimidazol-2-one is CCCCCCCCCCCCN(CCCCCCCCCCCC)Cn1cc(O)n(CN(CCCCCCCCCCCC)CCCCCCCCCCCC)c1=O.
What is the InChIKey of 1,3-bis[(didodecylamino)methyl]-4-hydroxyimidazol-2-one?
The InChIKey is LJDWWPSHTKHLDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H106N4O2/c1-5-9-13-17-21-25-29-33-37-41-45-54(46-42-38-34-30-26-22-18-14-10-6-2)50-56-49-52(58)57(53(56)59)51-55(47-43-39-35-31-27-23-19-15-11-7-3)48-44-40-36-32-28-24-20-16-12-8-4/h49,58H,5-48,50-51H2,1-4H3.
What are the key properties of 1,3-bis[(didodecylamino)methyl]-4-hydroxyimidazol-2-one?
1,3-bis[(didodecylamino)methyl]-4-hydroxyimidazol-2-one has a molecular weight of 831.46 g/mol, XLogP of 16.56, 48 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[(didodecylamino)methyl]-4-hydroxyimidazol-2-one is sourced from PubChem (CID 54036253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).