decyl 3-[(3-decoxy-3-oxopropyl)-[2-[(3-decoxy-3-oxopropyl)-(3-methoxy-3-oxopropyl)amino]propyl]amino]propanoate

C46H88N2O8 — CID 90207635

About decyl 3-[(3-decoxy-3-oxopropyl)-[2-[(3-decoxy-3-oxopropyl)-(3-methoxy-3-oxopropyl)amino]propyl]amino]propanoate

decyl 3-[(3-decoxy-3-oxopropyl)-[2-[(3-decoxy-3-oxopropyl)-(3-methoxy-3-oxopropyl)amino]propyl]amino]propanoate (PubChem CID 90207635) has the molecular formula C46H88N2O8 and a molecular weight of 797.22 g/mol. Its IUPAC name is decyl 3-[(3-decoxy-3-oxopropyl)-[2-[(3-decoxy-3-oxopropyl)-(3-methoxy-3-oxopropyl)amino]propyl]amino]propanoate.

Molecular Properties

• Compound Name: decyl 3-[(3-decoxy-3-oxopropyl)-[2-[(3-decoxy-3-oxopropyl)-(3-methoxy-3-oxopropyl)amino]propyl]amino]propanoate
• PubChem CID: 90207635
• Molecular Formula: C46H88N2O8
• Molecular Weight: 797.22 g/mol
• Exact Mass: 796.65
• IUPAC Name: decyl 3-[(3-decoxy-3-oxopropyl)-[2-[(3-decoxy-3-oxopropyl)-(3-methoxy-3-oxopropyl)amino]propyl]amino]propanoate
• SMILES: CCCCCCCCCCOC(=O)CCN(CCC(=O)OCCCCCCCCCC)CC(C)N(CCC(=O)OC)CCC(=O)OCCCCCCCCCC
• InChI: InChI=1S/C46H88N2O8/c1-6-9-12-15-18-21-24-27-38-54-44(50)30-34-47(35-31-45(51)55-39-28-25-22-19-16-13-10-7-2)41-42(4)48(36-32-43(49)53-5)37-33-46(52)56-40-29-26-23-20-17-14-11-8-3/h42H,6-41H2,1-5H3
• InChIKey: HXGGULOMXCGLOV-UHFFFAOYSA-N
• XLogP: 10.76
• TPSA: 111.68 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 42
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.22
LogP ≤ 5	10.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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 decyl 3-[(3-decoxy-3-oxopropyl)-[2-[(3-decoxy-3-oxopropyl)-(3-methoxy-3-oxopropyl)amino]propyl]amino]propanoate?

The IUPAC name of decyl 3-[(3-decoxy-3-oxopropyl)-[2-[(3-decoxy-3-oxopropyl)-(3-methoxy-3-oxopropyl)amino]propyl]amino]propanoate (CID 90207635) is decyl 3-[(3-decoxy-3-oxopropyl)-[2-[(3-decoxy-3-oxopropyl)-(3-methoxy-3-oxopropyl)amino]propyl]amino]propanoate.

What is the SMILES notation for decyl 3-[(3-decoxy-3-oxopropyl)-[2-[(3-decoxy-3-oxopropyl)-(3-methoxy-3-oxopropyl)amino]propyl]amino]propanoate?

The canonical SMILES for decyl 3-[(3-decoxy-3-oxopropyl)-[2-[(3-decoxy-3-oxopropyl)-(3-methoxy-3-oxopropyl)amino]propyl]amino]propanoate is CCCCCCCCCCOC(=O)CCN(CCC(=O)OCCCCCCCCCC)CC(C)N(CCC(=O)OC)CCC(=O)OCCCCCCCCCC.

What is the InChIKey of decyl 3-[(3-decoxy-3-oxopropyl)-[2-[(3-decoxy-3-oxopropyl)-(3-methoxy-3-oxopropyl)amino]propyl]amino]propanoate?

The InChIKey is HXGGULOMXCGLOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H88N2O8/c1-6-9-12-15-18-21-24-27-38-54-44(50)30-34-47(35-31-45(51)55-39-28-25-22-19-16-13-10-7-2)41-42(4)48(36-32-43(49)53-5)37-33-46(52)56-40-29-26-23-20-17-14-11-8-3/h42H,6-41H2,1-5H3.

What are the key properties of decyl 3-[(3-decoxy-3-oxopropyl)-[2-[(3-decoxy-3-oxopropyl)-(3-methoxy-3-oxopropyl)amino]propyl]amino]propanoate?

decyl 3-[(3-decoxy-3-oxopropyl)-[2-[(3-decoxy-3-oxopropyl)-(3-methoxy-3-oxopropyl)amino]propyl]amino]propanoate has a molecular weight of 797.22 g/mol, XLogP of 10.76, 42 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for decyl 3-[(3-decoxy-3-oxopropyl)-[2-[(3-decoxy-3-oxopropyl)-(3-methoxy-3-oxopropyl)amino]propyl]amino]propanoate is sourced from PubChem (CID 90207635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).