2-(5-octadecyl-2,4,6-trioxo-1,3-diazinan-5-yl)acetic acid

C24H42N2O5 — CID 18328721

IUPAC2-(5-octadecyl-2,4,6-trioxo-1,3-diazinan-5-yl)acetic acid
SMILESCCCCCCCCCCCCCCCCCCC1(CC(=O)O)C(=O)NC(=O)NC1=O
InChIInChI=1S/C24H42N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(19-20(27)28)21(29)25-23(31)26-22(24)30/h2-19H2,1H3,(H,27,28)(H2,25,26,29,30,31)
InChIKeySWPNGMICAXJQBZ-UHFFFAOYSA-N
MW438.61 g/mol
LogP5.47
Rot. Bonds19

About 2-(5-octadecyl-2,4,6-trioxo-1,3-diazinan-5-yl)acetic acid

2-(5-octadecyl-2,4,6-trioxo-1,3-diazinan-5-yl)acetic acid (PubChem CID 18328721) has the molecular formula C24H42N2O5 and a molecular weight of 438.61 g/mol. Its IUPAC name is 2-(5-octadecyl-2,4,6-trioxo-1,3-diazinan-5-yl)acetic acid.

Molecular Properties

Compound Name2-(5-octadecyl-2,4,6-trioxo-1,3-diazinan-5-yl)acetic acid
PubChem CID18328721
Molecular FormulaC24H42N2O5
Molecular Weight438.61 g/mol
Exact Mass438.31
IUPAC Name2-(5-octadecyl-2,4,6-trioxo-1,3-diazinan-5-yl)acetic acid
SMILESCCCCCCCCCCCCCCCCCCC1(CC(=O)O)C(=O)NC(=O)NC1=O
InChIInChI=1S/C24H42N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(19-20(27)28)21(29)25-23(31)26-22(24)30/h2-19H2,1H3,(H,27,28)(H2,25,26,29,30,31)
InChIKeySWPNGMICAXJQBZ-UHFFFAOYSA-N
XLogP5.47
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.61
LogP ≤ 55.47
H-Bond Donors ≤ 53
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-octadecyl-2,4,6-trioxo-1,3-diazinan-5-yl)acetic acid?
The IUPAC name of 2-(5-octadecyl-2,4,6-trioxo-1,3-diazinan-5-yl)acetic acid (CID 18328721) is 2-(5-octadecyl-2,4,6-trioxo-1,3-diazinan-5-yl)acetic acid.
What is the SMILES notation for 2-(5-octadecyl-2,4,6-trioxo-1,3-diazinan-5-yl)acetic acid?
The canonical SMILES for 2-(5-octadecyl-2,4,6-trioxo-1,3-diazinan-5-yl)acetic acid is CCCCCCCCCCCCCCCCCCC1(CC(=O)O)C(=O)NC(=O)NC1=O.
What is the InChIKey of 2-(5-octadecyl-2,4,6-trioxo-1,3-diazinan-5-yl)acetic acid?
The InChIKey is SWPNGMICAXJQBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(19-20(27)28)21(29)25-23(31)26-22(24)30/h2-19H2,1H3,(H,27,28)(H2,25,26,29,30,31).
What are the key properties of 2-(5-octadecyl-2,4,6-trioxo-1,3-diazinan-5-yl)acetic acid?
2-(5-octadecyl-2,4,6-trioxo-1,3-diazinan-5-yl)acetic acid has a molecular weight of 438.61 g/mol, XLogP of 5.47, 19 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-octadecyl-2,4,6-trioxo-1,3-diazinan-5-yl)acetic acid is sourced from PubChem (CID 18328721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).