1-[2-[[3,5-bis(methoxymethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]methoxy]ethyl]-3-(2-hydroxyethyl)-5-(2-methoxyethyl)-1,3,5-triazinane-2,4,6-trione

C18H28N6O11 — CID 130209580

IUPAC1-[2-[[3,5-bis(methoxymethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]methoxy]ethyl]-3-(2-hydroxyethyl)-5-(2-methoxyethyl)-1,3,5-triazinane-2,4,6-trione
SMILESCOCCn1c(=O)n(CCO)c(=O)n(CCOCn2c(=O)n(COC)c(=O)n(COC)c2=O)c1=O
InChIInChI=1S/C18H28N6O11/c1-32-8-5-20-13(26)19(4-7-25)14(27)21(15(20)28)6-9-35-12-24-17(30)22(10-33-2)16(29)23(11-34-3)18(24)31/h25H,4-12H2,1-3H3
InChIKeyNCLRHHFXZFASOH-UHFFFAOYSA-N
MW504.45 g/mol
LogP-4.82
Rot. Bonds14

About 1-[2-[[3,5-bis(methoxymethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]methoxy]ethyl]-3-(2-hydroxyethyl)-5-(2-methoxyethyl)-1,3,5-triazinane-2,4,6-trione

1-[2-[[3,5-bis(methoxymethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]methoxy]ethyl]-3-(2-hydroxyethyl)-5-(2-methoxyethyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 130209580) has the molecular formula C18H28N6O11 and a molecular weight of 504.45 g/mol. Its IUPAC name is 1-[2-[[3,5-bis(methoxymethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]methoxy]ethyl]-3-(2-hydroxyethyl)-5-(2-methoxyethyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-[2-[[3,5-bis(methoxymethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]methoxy]ethyl]-3-(2-hydroxyethyl)-5-(2-methoxyethyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID130209580
Molecular FormulaC18H28N6O11
Molecular Weight504.45 g/mol
Exact Mass504.18
IUPAC Name1-[2-[[3,5-bis(methoxymethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]methoxy]ethyl]-3-(2-hydroxyethyl)-5-(2-methoxyethyl)-1,3,5-triazinane-2,4,6-trione
SMILESCOCCn1c(=O)n(CCO)c(=O)n(CCOCn2c(=O)n(COC)c(=O)n(COC)c2=O)c1=O
InChIInChI=1S/C18H28N6O11/c1-32-8-5-20-13(26)19(4-7-25)14(27)21(15(20)28)6-9-35-12-24-17(30)22(10-33-2)16(29)23(11-34-3)18(24)31/h25H,4-12H2,1-3H3
InChIKeyNCLRHHFXZFASOH-UHFFFAOYSA-N
XLogP-4.82
TPSA189.15 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.45
LogP ≤ 5-4.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

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-[[3,5-bis(methoxymethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]methoxy]ethyl]-3-(2-hydroxyethyl)-5-(2-methoxyethyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-[2-[[3,5-bis(methoxymethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]methoxy]ethyl]-3-(2-hydroxyethyl)-5-(2-methoxyethyl)-1,3,5-triazinane-2,4,6-trione (CID 130209580) is 1-[2-[[3,5-bis(methoxymethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]methoxy]ethyl]-3-(2-hydroxyethyl)-5-(2-methoxyethyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-[2-[[3,5-bis(methoxymethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]methoxy]ethyl]-3-(2-hydroxyethyl)-5-(2-methoxyethyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-[2-[[3,5-bis(methoxymethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]methoxy]ethyl]-3-(2-hydroxyethyl)-5-(2-methoxyethyl)-1,3,5-triazinane-2,4,6-trione is COCCn1c(=O)n(CCO)c(=O)n(CCOCn2c(=O)n(COC)c(=O)n(COC)c2=O)c1=O.
What is the InChIKey of 1-[2-[[3,5-bis(methoxymethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]methoxy]ethyl]-3-(2-hydroxyethyl)-5-(2-methoxyethyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is NCLRHHFXZFASOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O11/c1-32-8-5-20-13(26)19(4-7-25)14(27)21(15(20)28)6-9-35-12-24-17(30)22(10-33-2)16(29)23(11-34-3)18(24)31/h25H,4-12H2,1-3H3.
What are the key properties of 1-[2-[[3,5-bis(methoxymethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]methoxy]ethyl]-3-(2-hydroxyethyl)-5-(2-methoxyethyl)-1,3,5-triazinane-2,4,6-trione?
1-[2-[[3,5-bis(methoxymethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]methoxy]ethyl]-3-(2-hydroxyethyl)-5-(2-methoxyethyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 504.45 g/mol, XLogP of -4.82, 14 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[3,5-bis(methoxymethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]methoxy]ethyl]-3-(2-hydroxyethyl)-5-(2-methoxyethyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 130209580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).