2-O-[2-[3-[2-[3-[3-(3-butoxy-3-oxopropyl)-5-(3-methoxy-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoyloxy]ethyl]-5-(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl] 6-O-methyl naphthalene-2,6-dicarboxylate

C39H46N6O17 — CID 118199980

About 2-O-[2-[3-[2-[3-[3-(3-butoxy-3-oxopropyl)-5-(3-methoxy-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoyloxy]ethyl]-5-(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl] 6-O-methyl naphthalene-2,6-dicarboxylate

2-O-[2-[3-[2-[3-[3-(3-butoxy-3-oxopropyl)-5-(3-methoxy-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoyloxy]ethyl]-5-(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl] 6-O-methyl naphthalene-2,6-dicarboxylate (PubChem CID 118199980) has the molecular formula C39H46N6O17 and a molecular weight of 870.82 g/mol. Its IUPAC name is 2-O-[2-[3-[2-[3-[3-(3-butoxy-3-oxopropyl)-5-(3-methoxy-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoyloxy]ethyl]-5-(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl] 6-O-methyl naphthalene-2,6-dicarboxylate.

Molecular Properties

• Compound Name: 2-O-[2-[3-[2-[3-[3-(3-butoxy-3-oxopropyl)-5-(3-methoxy-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoyloxy]ethyl]-5-(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl] 6-O-methyl naphthalene-2,6-dicarboxylate
• PubChem CID: 118199980
• Molecular Formula: C39H46N6O17
• Molecular Weight: 870.82 g/mol
• Exact Mass: 870.29
• IUPAC Name: 2-O-[2-[3-[2-[3-[3-(3-butoxy-3-oxopropyl)-5-(3-methoxy-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoyloxy]ethyl]-5-(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl] 6-O-methyl naphthalene-2,6-dicarboxylate
• SMILES: CCCCOC(=O)CCn1c(=O)n(CCC(=O)OC)c(=O)n(CCC(=O)OCCn2c(=O)n(CCO)c(=O)n(CCOC(=O)c3ccc4cc(C(=O)OC)ccc4c3)c2=O)c1=O
• InChI: InChI=1S/C39H46N6O17/c1-4-5-20-60-30(48)11-14-41-34(52)40(13-10-29(47)58-2)35(53)42(36(41)54)15-12-31(49)61-21-17-44-37(55)43(16-19-46)38(56)45(39(44)57)18-22-62-33(51)28-9-7-25-23-27(32(50)59-3)8-6-26(25)24-28/h6-9,23-24,46H,4-5,10-22H2,1-3H3
• InChIKey: CYOHGMNMDNGINM-UHFFFAOYSA-N
• XLogP: -1.62
• TPSA: 283.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 23
• Rotatable Bonds: 22
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	870.82
LogP ≤ 5	-1.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-O-[2-[3-[2-[3-[3-(3-butoxy-3-oxopropyl)-5-(3-methoxy-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoyloxy]ethyl]-5-(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl] 6-O-methyl naphthalene-2,6-dicarboxylate?

The IUPAC name of 2-O-[2-[3-[2-[3-[3-(3-butoxy-3-oxopropyl)-5-(3-methoxy-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoyloxy]ethyl]-5-(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl] 6-O-methyl naphthalene-2,6-dicarboxylate (CID 118199980) is 2-O-[2-[3-[2-[3-[3-(3-butoxy-3-oxopropyl)-5-(3-methoxy-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoyloxy]ethyl]-5-(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl] 6-O-methyl naphthalene-2,6-dicarboxylate.

What is the SMILES notation for 2-O-[2-[3-[2-[3-[3-(3-butoxy-3-oxopropyl)-5-(3-methoxy-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoyloxy]ethyl]-5-(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl] 6-O-methyl naphthalene-2,6-dicarboxylate?

The canonical SMILES for 2-O-[2-[3-[2-[3-[3-(3-butoxy-3-oxopropyl)-5-(3-methoxy-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoyloxy]ethyl]-5-(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl] 6-O-methyl naphthalene-2,6-dicarboxylate is CCCCOC(=O)CCn1c(=O)n(CCC(=O)OC)c(=O)n(CCC(=O)OCCn2c(=O)n(CCO)c(=O)n(CCOC(=O)c3ccc4cc(C(=O)OC)ccc4c3)c2=O)c1=O.

What is the InChIKey of 2-O-[2-[3-[2-[3-[3-(3-butoxy-3-oxopropyl)-5-(3-methoxy-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoyloxy]ethyl]-5-(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl] 6-O-methyl naphthalene-2,6-dicarboxylate?

The InChIKey is CYOHGMNMDNGINM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46N6O17/c1-4-5-20-60-30(48)11-14-41-34(52)40(13-10-29(47)58-2)35(53)42(36(41)54)15-12-31(49)61-21-17-44-37(55)43(16-19-46)38(56)45(39(44)57)18-22-62-33(51)28-9-7-25-23-27(32(50)59-3)8-6-26(25)24-28/h6-9,23-24,46H,4-5,10-22H2,1-3H3.

What are the key properties of 2-O-[2-[3-[2-[3-[3-(3-butoxy-3-oxopropyl)-5-(3-methoxy-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoyloxy]ethyl]-5-(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl] 6-O-methyl naphthalene-2,6-dicarboxylate?

2-O-[2-[3-[2-[3-[3-(3-butoxy-3-oxopropyl)-5-(3-methoxy-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoyloxy]ethyl]-5-(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl] 6-O-methyl naphthalene-2,6-dicarboxylate has a molecular weight of 870.82 g/mol, XLogP of -1.62, 22 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-O-[2-[3-[2-[3-[3-(3-butoxy-3-oxopropyl)-5-(3-methoxy-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoyloxy]ethyl]-5-(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl] 6-O-methyl naphthalene-2,6-dicarboxylate is sourced from PubChem (CID 118199980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).