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

C16H29N3O9 — CID 59245394

IUPAC1-(2,3-dihydroxypropyl)-3,5-bis[2-(2-methoxyethoxy)ethyl]-1,3,5-triazinane-2,4,6-trione
SMILESCOCCOCCn1c(=O)n(CCOCCOC)c(=O)n(CC(O)CO)c1=O
InChIInChI=1S/C16H29N3O9/c1-25-7-9-27-5-3-17-14(22)18(4-6-28-10-8-26-2)16(24)19(15(17)23)11-13(21)12-20/h13,20-21H,3-12H2,1-2H3
InChIKeyVDZCRRXZWVXXBY-UHFFFAOYSA-N
MW407.42 g/mol
LogP-3.15
Rot. Bonds15

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

1-(2,3-dihydroxypropyl)-3,5-bis[2-(2-methoxyethoxy)ethyl]-1,3,5-triazinane-2,4,6-trione (PubChem CID 59245394) has the molecular formula C16H29N3O9 and a molecular weight of 407.42 g/mol. Its IUPAC name is 1-(2,3-dihydroxypropyl)-3,5-bis[2-(2-methoxyethoxy)ethyl]-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(2,3-dihydroxypropyl)-3,5-bis[2-(2-methoxyethoxy)ethyl]-1,3,5-triazinane-2,4,6-trione
PubChem CID59245394
Molecular FormulaC16H29N3O9
Molecular Weight407.42 g/mol
Exact Mass407.19
IUPAC Name1-(2,3-dihydroxypropyl)-3,5-bis[2-(2-methoxyethoxy)ethyl]-1,3,5-triazinane-2,4,6-trione
SMILESCOCCOCCn1c(=O)n(CCOCCOC)c(=O)n(CC(O)CO)c1=O
InChIInChI=1S/C16H29N3O9/c1-25-7-9-27-5-3-17-14(22)18(4-6-28-10-8-26-2)16(24)19(15(17)23)11-13(21)12-20/h13,20-21H,3-12H2,1-2H3
InChIKeyVDZCRRXZWVXXBY-UHFFFAOYSA-N
XLogP-3.15
TPSA143.38 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.42
LogP ≤ 5-3.15
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)-3,5-bis[2-(2-methoxyethoxy)ethyl]-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-(2,3-dihydroxypropyl)-3,5-bis[2-(2-methoxyethoxy)ethyl]-1,3,5-triazinane-2,4,6-trione (CID 59245394) is 1-(2,3-dihydroxypropyl)-3,5-bis[2-(2-methoxyethoxy)ethyl]-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-(2,3-dihydroxypropyl)-3,5-bis[2-(2-methoxyethoxy)ethyl]-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-(2,3-dihydroxypropyl)-3,5-bis[2-(2-methoxyethoxy)ethyl]-1,3,5-triazinane-2,4,6-trione is COCCOCCn1c(=O)n(CCOCCOC)c(=O)n(CC(O)CO)c1=O.
What is the InChIKey of 1-(2,3-dihydroxypropyl)-3,5-bis[2-(2-methoxyethoxy)ethyl]-1,3,5-triazinane-2,4,6-trione?
The InChIKey is VDZCRRXZWVXXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O9/c1-25-7-9-27-5-3-17-14(22)18(4-6-28-10-8-26-2)16(24)19(15(17)23)11-13(21)12-20/h13,20-21H,3-12H2,1-2H3.
What are the key properties of 1-(2,3-dihydroxypropyl)-3,5-bis[2-(2-methoxyethoxy)ethyl]-1,3,5-triazinane-2,4,6-trione?
1-(2,3-dihydroxypropyl)-3,5-bis[2-(2-methoxyethoxy)ethyl]-1,3,5-triazinane-2,4,6-trione has a molecular weight of 407.42 g/mol, XLogP of -3.15, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydroxypropyl)-3,5-bis[2-(2-methoxyethoxy)ethyl]-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 59245394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).