7-methoxyheptyl 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]propanoate

C30H46N6O13 — CID 131972205

About 7-methoxyheptyl 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]propanoate

7-methoxyheptyl 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]propanoate (PubChem CID 131972205) has the molecular formula C30H46N6O13 and a molecular weight of 698.73 g/mol. Its IUPAC name is 7-methoxyheptyl 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]propanoate.

Molecular Properties

• Compound Name: 7-methoxyheptyl 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]propanoate
• PubChem CID: 131972205
• Molecular Formula: C30H46N6O13
• Molecular Weight: 698.73 g/mol
• Exact Mass: 698.31
• IUPAC Name: 7-methoxyheptyl 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]propanoate
• SMILES: C=CCn1c(=O)n(CCC(=O)OCCCCCCCOC)c(=O)n(CCC(=O)OCCn2c(=O)n(CCO)c(=O)n(CCOC)c2=O)c1=O
• InChI: InChI=1S/C30H46N6O13/c1-4-12-31-25(40)32(13-10-23(38)48-20-9-7-5-6-8-19-46-2)27(42)33(26(31)41)14-11-24(39)49-22-17-36-29(44)34(15-18-37)28(43)35(30(36)45)16-21-47-3/h4,37H,1,5-22H2,2-3H3
• InChIKey: PMWFXUYIFKMDMI-UHFFFAOYSA-N
• XLogP: -2.35
• TPSA: 223.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 24
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.73
LogP ≤ 5	-2.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-methoxyheptyl 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]propanoate?

The IUPAC name of 7-methoxyheptyl 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]propanoate (CID 131972205) is 7-methoxyheptyl 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]propanoate.

What is the SMILES notation for 7-methoxyheptyl 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]propanoate?

The canonical SMILES for 7-methoxyheptyl 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]propanoate is C=CCn1c(=O)n(CCC(=O)OCCCCCCCOC)c(=O)n(CCC(=O)OCCn2c(=O)n(CCO)c(=O)n(CCOC)c2=O)c1=O.

What is the InChIKey of 7-methoxyheptyl 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]propanoate?

The InChIKey is PMWFXUYIFKMDMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46N6O13/c1-4-12-31-25(40)32(13-10-23(38)48-20-9-7-5-6-8-19-46-2)27(42)33(26(31)41)14-11-24(39)49-22-17-36-29(44)34(15-18-37)28(43)35(30(36)45)16-21-47-3/h4,37H,1,5-22H2,2-3H3.

What are the key properties of 7-methoxyheptyl 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]propanoate?

7-methoxyheptyl 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]propanoate has a molecular weight of 698.73 g/mol, XLogP of -2.35, 24 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 7-methoxyheptyl 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]propanoate is sourced from PubChem (CID 131972205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).