3-[[methyl(octyl)amino]methyl]-5-octadec-9-enoylimidazolidine-2,4-dione

C31H57N3O3 — CID 70596059

IUPAC3-[[methyl(octyl)amino]methyl]-5-octadec-9-enoylimidazolidine-2,4-dione
SMILESCCCCCCCCC=CCCCCCCCC(=O)C1NC(=O)N(CN(C)CCCCCCCC)C1=O
InChIInChI=1S/C31H57N3O3/c1-4-6-8-10-12-13-14-15-16-17-18-19-20-21-23-25-28(35)29-30(36)34(31(37)32-29)27-33(3)26-24-22-11-9-7-5-2/h15-16,29H,4-14,17-27H2,1-3H3,(H,32,37)
InChIKeyKJXSNHJSMYZFFN-UHFFFAOYSA-N
MW519.82 g/mol
LogP7.76
Rot. Bonds25

About 3-[[methyl(octyl)amino]methyl]-5-octadec-9-enoylimidazolidine-2,4-dione

3-[[methyl(octyl)amino]methyl]-5-octadec-9-enoylimidazolidine-2,4-dione (PubChem CID 70596059) has the molecular formula C31H57N3O3 and a molecular weight of 519.82 g/mol. Its IUPAC name is 3-[[methyl(octyl)amino]methyl]-5-octadec-9-enoylimidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[[methyl(octyl)amino]methyl]-5-octadec-9-enoylimidazolidine-2,4-dione
PubChem CID70596059
Molecular FormulaC31H57N3O3
Molecular Weight519.82 g/mol
Exact Mass519.44
IUPAC Name3-[[methyl(octyl)amino]methyl]-5-octadec-9-enoylimidazolidine-2,4-dione
SMILESCCCCCCCCC=CCCCCCCCC(=O)C1NC(=O)N(CN(C)CCCCCCCC)C1=O
InChIInChI=1S/C31H57N3O3/c1-4-6-8-10-12-13-14-15-16-17-18-19-20-21-23-25-28(35)29-30(36)34(31(37)32-29)27-33(3)26-24-22-11-9-7-5-2/h15-16,29H,4-14,17-27H2,1-3H3,(H,32,37)
InChIKeyKJXSNHJSMYZFFN-UHFFFAOYSA-N
XLogP7.76
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.82
LogP ≤ 57.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-[[methyl(octyl)amino]methyl]-5-octadec-9-enoylimidazolidine-2,4-dione with MolForge

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Related Compounds

N-methyl-N-octadec-9-enyloctadec-9-en-1-amine;octadecanoic acid
CID 173229029
CID 175691968
CID 175691968
CID 87747954
CID 87747954
sodium;hydride;2-[methyl-[(Z)-octadec-9-enyl]amino]acetic acid
CID 173150786
(Z)-N-methyl-N-[(Z)-octadec-9-enyl]octadec-9-en-1-amine;sulfuric acid
CID 121330534
(Z)-N,N-di(tetradecanoyl)octadec-9-enamide
CID 175402772
(Z)-N-[4-[methyl-[7-[methyl-[3-[[(Z)-octadec-9-enoyl]amino]propyl]amino]heptyl]amino]butyl]octadec-9-enamide;dihydrobromide
CID 172726509
N-tetradecyl-N-undecyloctadec-9-enamide
CID 173113706
(Z)-N-methyl-N-[(Z)-octadec-9-enoyl]octadec-9-enamide
CID 87122840
(Z)-1-[3-aminopropyl(methyl)amino]nonadec-10-en-2-one
CID 174367740
(3R)-3-[(E)-dodec-5-enoyl]oxolan-2-one
CID 163113253
(E)-triacont-15-ene-8,23-dione
CID 11849500

Frequently Asked Questions

What is the IUPAC name of 3-[[methyl(octyl)amino]methyl]-5-octadec-9-enoylimidazolidine-2,4-dione?
The IUPAC name of 3-[[methyl(octyl)amino]methyl]-5-octadec-9-enoylimidazolidine-2,4-dione (CID 70596059) is 3-[[methyl(octyl)amino]methyl]-5-octadec-9-enoylimidazolidine-2,4-dione.
What is the SMILES notation for 3-[[methyl(octyl)amino]methyl]-5-octadec-9-enoylimidazolidine-2,4-dione?
The canonical SMILES for 3-[[methyl(octyl)amino]methyl]-5-octadec-9-enoylimidazolidine-2,4-dione is CCCCCCCCC=CCCCCCCCC(=O)C1NC(=O)N(CN(C)CCCCCCCC)C1=O.
What is the InChIKey of 3-[[methyl(octyl)amino]methyl]-5-octadec-9-enoylimidazolidine-2,4-dione?
The InChIKey is KJXSNHJSMYZFFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H57N3O3/c1-4-6-8-10-12-13-14-15-16-17-18-19-20-21-23-25-28(35)29-30(36)34(31(37)32-29)27-33(3)26-24-22-11-9-7-5-2/h15-16,29H,4-14,17-27H2,1-3H3,(H,32,37).
What are the key properties of 3-[[methyl(octyl)amino]methyl]-5-octadec-9-enoylimidazolidine-2,4-dione?
3-[[methyl(octyl)amino]methyl]-5-octadec-9-enoylimidazolidine-2,4-dione has a molecular weight of 519.82 g/mol, XLogP of 7.76, 25 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[methyl(octyl)amino]methyl]-5-octadec-9-enoylimidazolidine-2,4-dione is sourced from PubChem (CID 70596059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).