propyl 3-[3-[3-[bis[3-[(Z)-oct-3-enoxy]-3-oxopropyl]amino]propyl-methylamino]propyl-[3-[(Z)-oct-3-enoxy]-3-oxopropyl]amino]propanoate

C46H83N3O8 — CID 174252420

About propyl 3-[3-[3-[bis[3-[(Z)-oct-3-enoxy]-3-oxopropyl]amino]propyl-methylamino]propyl-[3-[(Z)-oct-3-enoxy]-3-oxopropyl]amino]propanoate

propyl 3-[3-[3-[bis[3-[(Z)-oct-3-enoxy]-3-oxopropyl]amino]propyl-methylamino]propyl-[3-[(Z)-oct-3-enoxy]-3-oxopropyl]amino]propanoate (PubChem CID 174252420) has the molecular formula C46H83N3O8 and a molecular weight of 806.18 g/mol. Its IUPAC name is propyl 3-[3-[3-[bis[3-[(Z)-oct-3-enoxy]-3-oxopropyl]amino]propyl-methylamino]propyl-[3-[(Z)-oct-3-enoxy]-3-oxopropyl]amino]propanoate.

Molecular Properties

• Compound Name: propyl 3-[3-[3-[bis[3-[(Z)-oct-3-enoxy]-3-oxopropyl]amino]propyl-methylamino]propyl-[3-[(Z)-oct-3-enoxy]-3-oxopropyl]amino]propanoate
• PubChem CID: 174252420
• Molecular Formula: C46H83N3O8
• Molecular Weight: 806.18 g/mol
• Exact Mass: 805.62
• IUPAC Name: propyl 3-[3-[3-[bis[3-[(Z)-oct-3-enoxy]-3-oxopropyl]amino]propyl-methylamino]propyl-[3-[(Z)-oct-3-enoxy]-3-oxopropyl]amino]propanoate
• SMILES: CCCC/C=C\CCOC(=O)CCN(CCCN(C)CCCN(CCC(=O)OCC/C=C\CCCC)CCC(=O)OCC/C=C\CCCC)CCC(=O)OCCC
• InChI: InChI=1S/C46H83N3O8/c1-6-10-13-16-19-22-40-55-44(51)28-36-48(35-27-43(50)54-39-9-4)33-25-31-47(5)32-26-34-49(37-29-45(52)56-41-23-20-17-14-11-7-2)38-30-46(53)57-42-24-21-18-15-12-8-3/h16-21H,6-15,22-42H2,1-5H3/b19-16-,20-17-,21-18-
• InChIKey: FUDLEVLHOUESJC-JFJOQQEJSA-N
• XLogP: 8.86
• TPSA: 114.92 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 40
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	806.18
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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 propyl 3-[3-[3-[bis[3-[(Z)-oct-3-enoxy]-3-oxopropyl]amino]propyl-methylamino]propyl-[3-[(Z)-oct-3-enoxy]-3-oxopropyl]amino]propanoate?

The IUPAC name of propyl 3-[3-[3-[bis[3-[(Z)-oct-3-enoxy]-3-oxopropyl]amino]propyl-methylamino]propyl-[3-[(Z)-oct-3-enoxy]-3-oxopropyl]amino]propanoate (CID 174252420) is propyl 3-[3-[3-[bis[3-[(Z)-oct-3-enoxy]-3-oxopropyl]amino]propyl-methylamino]propyl-[3-[(Z)-oct-3-enoxy]-3-oxopropyl]amino]propanoate.

What is the SMILES notation for propyl 3-[3-[3-[bis[3-[(Z)-oct-3-enoxy]-3-oxopropyl]amino]propyl-methylamino]propyl-[3-[(Z)-oct-3-enoxy]-3-oxopropyl]amino]propanoate?

The canonical SMILES for propyl 3-[3-[3-[bis[3-[(Z)-oct-3-enoxy]-3-oxopropyl]amino]propyl-methylamino]propyl-[3-[(Z)-oct-3-enoxy]-3-oxopropyl]amino]propanoate is CCCC/C=C\CCOC(=O)CCN(CCCN(C)CCCN(CCC(=O)OCC/C=C\CCCC)CCC(=O)OCC/C=C\CCCC)CCC(=O)OCCC.

What is the InChIKey of propyl 3-[3-[3-[bis[3-[(Z)-oct-3-enoxy]-3-oxopropyl]amino]propyl-methylamino]propyl-[3-[(Z)-oct-3-enoxy]-3-oxopropyl]amino]propanoate?

The InChIKey is FUDLEVLHOUESJC-JFJOQQEJSA-N. The full InChI is InChI=1S/C46H83N3O8/c1-6-10-13-16-19-22-40-55-44(51)28-36-48(35-27-43(50)54-39-9-4)33-25-31-47(5)32-26-34-49(37-29-45(52)56-41-23-20-17-14-11-7-2)38-30-46(53)57-42-24-21-18-15-12-8-3/h16-21H,6-15,22-42H2,1-5H3/b19-16-,20-17-,21-18-.

What are the key properties of propyl 3-[3-[3-[bis[3-[(Z)-oct-3-enoxy]-3-oxopropyl]amino]propyl-methylamino]propyl-[3-[(Z)-oct-3-enoxy]-3-oxopropyl]amino]propanoate?

propyl 3-[3-[3-[bis[3-[(Z)-oct-3-enoxy]-3-oxopropyl]amino]propyl-methylamino]propyl-[3-[(Z)-oct-3-enoxy]-3-oxopropyl]amino]propanoate has a molecular weight of 806.18 g/mol, XLogP of 8.86, 40 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 3-[3-[3-[bis[3-[(Z)-oct-3-enoxy]-3-oxopropyl]amino]propyl-methylamino]propyl-[3-[(Z)-oct-3-enoxy]-3-oxopropyl]amino]propanoate is sourced from PubChem (CID 174252420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).