1-(2,3-dihydroxypropyl)-3-[2-(2-ethoxyethoxy)ethyl]-5-[2-(2-methoxyethoxy)ethyl]-1,3,5-triazinane-2,4,6-trione

C17H31N3O9 — CID 59245372

IUPAC1-(2,3-dihydroxypropyl)-3-[2-(2-ethoxyethoxy)ethyl]-5-[2-(2-methoxyethoxy)ethyl]-1,3,5-triazinane-2,4,6-trione
SMILESCCOCCOCCn1c(=O)n(CCOCCOC)c(=O)n(CC(O)CO)c1=O
InChIInChI=1S/C17H31N3O9/c1-3-27-10-11-29-7-5-19-15(23)18(4-6-28-9-8-26-2)16(24)20(17(19)25)12-14(22)13-21/h14,21-22H,3-13H2,1-2H3
InChIKeyNDDRYELZUKUZEB-UHFFFAOYSA-N
MW421.45 g/mol
LogP-2.76
Rot. Bonds16

About 1-(2,3-dihydroxypropyl)-3-[2-(2-ethoxyethoxy)ethyl]-5-[2-(2-methoxyethoxy)ethyl]-1,3,5-triazinane-2,4,6-trione

1-(2,3-dihydroxypropyl)-3-[2-(2-ethoxyethoxy)ethyl]-5-[2-(2-methoxyethoxy)ethyl]-1,3,5-triazinane-2,4,6-trione (PubChem CID 59245372) has the molecular formula C17H31N3O9 and a molecular weight of 421.45 g/mol. Its IUPAC name is 1-(2,3-dihydroxypropyl)-3-[2-(2-ethoxyethoxy)ethyl]-5-[2-(2-methoxyethoxy)ethyl]-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(2,3-dihydroxypropyl)-3-[2-(2-ethoxyethoxy)ethyl]-5-[2-(2-methoxyethoxy)ethyl]-1,3,5-triazinane-2,4,6-trione
PubChem CID59245372
Molecular FormulaC17H31N3O9
Molecular Weight421.45 g/mol
Exact Mass421.21
IUPAC Name1-(2,3-dihydroxypropyl)-3-[2-(2-ethoxyethoxy)ethyl]-5-[2-(2-methoxyethoxy)ethyl]-1,3,5-triazinane-2,4,6-trione
SMILESCCOCCOCCn1c(=O)n(CCOCCOC)c(=O)n(CC(O)CO)c1=O
InChIInChI=1S/C17H31N3O9/c1-3-27-10-11-29-7-5-19-15(23)18(4-6-28-9-8-26-2)16(24)20(17(19)25)12-14(22)13-21/h14,21-22H,3-13H2,1-2H3
InChIKeyNDDRYELZUKUZEB-UHFFFAOYSA-N
XLogP-2.76
TPSA143.38 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.45
LogP ≤ 5-2.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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 1-(2,3-dihydroxypropyl)-3-[2-(2-ethoxyethoxy)ethyl]-5-[2-(2-methoxyethoxy)ethyl]-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-(2,3-dihydroxypropyl)-3-[2-(2-ethoxyethoxy)ethyl]-5-[2-(2-methoxyethoxy)ethyl]-1,3,5-triazinane-2,4,6-trione (CID 59245372) is 1-(2,3-dihydroxypropyl)-3-[2-(2-ethoxyethoxy)ethyl]-5-[2-(2-methoxyethoxy)ethyl]-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-(2,3-dihydroxypropyl)-3-[2-(2-ethoxyethoxy)ethyl]-5-[2-(2-methoxyethoxy)ethyl]-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-(2,3-dihydroxypropyl)-3-[2-(2-ethoxyethoxy)ethyl]-5-[2-(2-methoxyethoxy)ethyl]-1,3,5-triazinane-2,4,6-trione is CCOCCOCCn1c(=O)n(CCOCCOC)c(=O)n(CC(O)CO)c1=O.
What is the InChIKey of 1-(2,3-dihydroxypropyl)-3-[2-(2-ethoxyethoxy)ethyl]-5-[2-(2-methoxyethoxy)ethyl]-1,3,5-triazinane-2,4,6-trione?
The InChIKey is NDDRYELZUKUZEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3O9/c1-3-27-10-11-29-7-5-19-15(23)18(4-6-28-9-8-26-2)16(24)20(17(19)25)12-14(22)13-21/h14,21-22H,3-13H2,1-2H3.
What are the key properties of 1-(2,3-dihydroxypropyl)-3-[2-(2-ethoxyethoxy)ethyl]-5-[2-(2-methoxyethoxy)ethyl]-1,3,5-triazinane-2,4,6-trione?
1-(2,3-dihydroxypropyl)-3-[2-(2-ethoxyethoxy)ethyl]-5-[2-(2-methoxyethoxy)ethyl]-1,3,5-triazinane-2,4,6-trione has a molecular weight of 421.45 g/mol, XLogP of -2.76, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydroxypropyl)-3-[2-(2-ethoxyethoxy)ethyl]-5-[2-(2-methoxyethoxy)ethyl]-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 59245372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).