2-O-[8-[3-[3-[3-[2-[3-(2-hydroxyethyl)-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-oxopropyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propanoyloxy]octyl] 6-O-methyl naphthalene-2,6-dicarboxylate

C43H54N6O16 — CID 131972218

About 2-O-[8-[3-[3-[3-[2-[3-(2-hydroxyethyl)-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-oxopropyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propanoyloxy]octyl] 6-O-methyl naphthalene-2,6-dicarboxylate

2-O-[8-[3-[3-[3-[2-[3-(2-hydroxyethyl)-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-oxopropyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propanoyloxy]octyl] 6-O-methyl naphthalene-2,6-dicarboxylate (PubChem CID 131972218) has the molecular formula C43H54N6O16 and a molecular weight of 910.93 g/mol. Its IUPAC name is 2-O-[8-[3-[3-[3-[2-[3-(2-hydroxyethyl)-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-oxopropyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propanoyloxy]octyl] 6-O-methyl naphthalene-2,6-dicarboxylate.

Molecular Properties

• Compound Name: 2-O-[8-[3-[3-[3-[2-[3-(2-hydroxyethyl)-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-oxopropyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propanoyloxy]octyl] 6-O-methyl naphthalene-2,6-dicarboxylate
• PubChem CID: 131972218
• Molecular Formula: C43H54N6O16
• Molecular Weight: 910.93 g/mol
• Exact Mass: 910.36
• IUPAC Name: 2-O-[8-[3-[3-[3-[2-[3-(2-hydroxyethyl)-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-oxopropyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propanoyloxy]octyl] 6-O-methyl naphthalene-2,6-dicarboxylate
• SMILES: C=CCn1c(=O)n(CCC(=O)OCCCCCCCCOC(=O)c2ccc3cc(C(=O)OC)ccc3c2)c(=O)n(CCC(=O)OCCn2c(=O)n(CCO)c(=O)n(CCOC)c2=O)c1=O
• InChI: InChI=1S/C43H54N6O16/c1-4-17-44-38(55)45(40(57)46(39(44)56)19-16-35(52)64-27-22-49-42(59)47(20-23-50)41(58)48(43(49)60)21-26-61-2)18-15-34(51)63-24-9-7-5-6-8-10-25-65-37(54)33-14-12-30-28-32(36(53)62-3)13-11-31(30)29-33/h4,11-14,28-29,50H,1,5-10,15-27H2,2-3H3
• InChIKey: QPEMKMNPRHZXQB-UHFFFAOYSA-N
• XLogP: 0.19
• TPSA: 266.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 22
• Rotatable Bonds: 27
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	910.93
LogP ≤ 5	0.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-O-[8-[3-[3-[3-[2-[3-(2-hydroxyethyl)-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-oxopropyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propanoyloxy]octyl] 6-O-methyl naphthalene-2,6-dicarboxylate?

The IUPAC name of 2-O-[8-[3-[3-[3-[2-[3-(2-hydroxyethyl)-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-oxopropyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propanoyloxy]octyl] 6-O-methyl naphthalene-2,6-dicarboxylate (CID 131972218) is 2-O-[8-[3-[3-[3-[2-[3-(2-hydroxyethyl)-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-oxopropyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propanoyloxy]octyl] 6-O-methyl naphthalene-2,6-dicarboxylate.

What is the SMILES notation for 2-O-[8-[3-[3-[3-[2-[3-(2-hydroxyethyl)-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-oxopropyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propanoyloxy]octyl] 6-O-methyl naphthalene-2,6-dicarboxylate?

The canonical SMILES for 2-O-[8-[3-[3-[3-[2-[3-(2-hydroxyethyl)-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-oxopropyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propanoyloxy]octyl] 6-O-methyl naphthalene-2,6-dicarboxylate is C=CCn1c(=O)n(CCC(=O)OCCCCCCCCOC(=O)c2ccc3cc(C(=O)OC)ccc3c2)c(=O)n(CCC(=O)OCCn2c(=O)n(CCO)c(=O)n(CCOC)c2=O)c1=O.

What is the InChIKey of 2-O-[8-[3-[3-[3-[2-[3-(2-hydroxyethyl)-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-oxopropyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propanoyloxy]octyl] 6-O-methyl naphthalene-2,6-dicarboxylate?

The InChIKey is QPEMKMNPRHZXQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H54N6O16/c1-4-17-44-38(55)45(40(57)46(39(44)56)19-16-35(52)64-27-22-49-42(59)47(20-23-50)41(58)48(43(49)60)21-26-61-2)18-15-34(51)63-24-9-7-5-6-8-10-25-65-37(54)33-14-12-30-28-32(36(53)62-3)13-11-31(30)29-33/h4,11-14,28-29,50H,1,5-10,15-27H2,2-3H3.

What are the key properties of 2-O-[8-[3-[3-[3-[2-[3-(2-hydroxyethyl)-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-oxopropyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propanoyloxy]octyl] 6-O-methyl naphthalene-2,6-dicarboxylate?

2-O-[8-[3-[3-[3-[2-[3-(2-hydroxyethyl)-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-oxopropyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propanoyloxy]octyl] 6-O-methyl naphthalene-2,6-dicarboxylate has a molecular weight of 910.93 g/mol, XLogP of 0.19, 27 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-O-[8-[3-[3-[3-[2-[3-(2-hydroxyethyl)-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-oxopropyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propanoyloxy]octyl] 6-O-methyl naphthalene-2,6-dicarboxylate is sourced from PubChem (CID 131972218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).