3-(diethylamino)propyl 3,5-bis[3-[bis(9-nonan-3-yloxy-9-oxononyl)amino]propylcarbamoyl]benzoate

C94H173N5O12 — CID 168955531

About 3-(diethylamino)propyl 3,5-bis[3-[bis(9-nonan-3-yloxy-9-oxononyl)amino]propylcarbamoyl]benzoate

3-(diethylamino)propyl 3,5-bis[3-[bis(9-nonan-3-yloxy-9-oxononyl)amino]propylcarbamoyl]benzoate (PubChem CID 168955531) has the molecular formula C94H173N5O12 and a molecular weight of 1565.44 g/mol. Its IUPAC name is 3-(diethylamino)propyl 3,5-bis[3-[bis(9-nonan-3-yloxy-9-oxononyl)amino]propylcarbamoyl]benzoate.

Molecular Properties

• Compound Name: 3-(diethylamino)propyl 3,5-bis[3-[bis(9-nonan-3-yloxy-9-oxononyl)amino]propylcarbamoyl]benzoate
• PubChem CID: 168955531
• Molecular Formula: C94H173N5O12
• Molecular Weight: 1565.44 g/mol
• Exact Mass: 1564.31
• IUPAC Name: 3-(diethylamino)propyl 3,5-bis[3-[bis(9-nonan-3-yloxy-9-oxononyl)amino]propylcarbamoyl]benzoate
• SMILES: CCCCCCC(CC)OC(=O)CCCCCCCCN(CCCCCCCCC(=O)OC(CC)CCCCCC)CCCNC(=O)c1cc(C(=O)NCCCN(CCCCCCCCC(=O)OC(CC)CCCCCC)CCCCCCCCC(=O)OC(CC)CCCCCC)cc(C(=O)OCCCN(CC)CC)c1
• InChI: InChI=1S/C94H173N5O12/c1-11-21-25-45-60-84(15-5)108-88(100)64-49-37-29-33-41-53-70-98(71-54-42-34-30-38-50-65-89(101)109-85(16-6)61-46-26-22-12-2)74-57-68-95-92(104)81-78-82(80-83(79-81)94(106)107-77-59-76-97(19-9)20-10)93(105)96-69-58-75-99(72-55-43-35-31-39-51-66-90(102)110-86(17-7)62-47-27-23-13-3)73-56-44-36-32-40-52-67-91(103)111-87(18-8)63-48-28-24-14-4/h78-80,84-87H,11-77H2,1-10H3,(H,95,104)(H,96,105)
• InChIKey: IFYCYXJOCMMNLO-UHFFFAOYSA-N
• XLogP: 23.51
• TPSA: 199.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 81
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1565.44
LogP ≤ 5	23.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

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 3-(diethylamino)propyl 3,5-bis[3-[bis(9-nonan-3-yloxy-9-oxononyl)amino]propylcarbamoyl]benzoate?

The IUPAC name of 3-(diethylamino)propyl 3,5-bis[3-[bis(9-nonan-3-yloxy-9-oxononyl)amino]propylcarbamoyl]benzoate (CID 168955531) is 3-(diethylamino)propyl 3,5-bis[3-[bis(9-nonan-3-yloxy-9-oxononyl)amino]propylcarbamoyl]benzoate.

What is the SMILES notation for 3-(diethylamino)propyl 3,5-bis[3-[bis(9-nonan-3-yloxy-9-oxononyl)amino]propylcarbamoyl]benzoate?

The canonical SMILES for 3-(diethylamino)propyl 3,5-bis[3-[bis(9-nonan-3-yloxy-9-oxononyl)amino]propylcarbamoyl]benzoate is CCCCCCC(CC)OC(=O)CCCCCCCCN(CCCCCCCCC(=O)OC(CC)CCCCCC)CCCNC(=O)c1cc(C(=O)NCCCN(CCCCCCCCC(=O)OC(CC)CCCCCC)CCCCCCCCC(=O)OC(CC)CCCCCC)cc(C(=O)OCCCN(CC)CC)c1.

What is the InChIKey of 3-(diethylamino)propyl 3,5-bis[3-[bis(9-nonan-3-yloxy-9-oxononyl)amino]propylcarbamoyl]benzoate?

The InChIKey is IFYCYXJOCMMNLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H173N5O12/c1-11-21-25-45-60-84(15-5)108-88(100)64-49-37-29-33-41-53-70-98(71-54-42-34-30-38-50-65-89(101)109-85(16-6)61-46-26-22-12-2)74-57-68-95-92(104)81-78-82(80-83(79-81)94(106)107-77-59-76-97(19-9)20-10)93(105)96-69-58-75-99(72-55-43-35-31-39-51-66-90(102)110-86(17-7)62-47-27-23-13-3)73-56-44-36-32-40-52-67-91(103)111-87(18-8)63-48-28-24-14-4/h78-80,84-87H,11-77H2,1-10H3,(H,95,104)(H,96,105).

What are the key properties of 3-(diethylamino)propyl 3,5-bis[3-[bis(9-nonan-3-yloxy-9-oxononyl)amino]propylcarbamoyl]benzoate?

3-(diethylamino)propyl 3,5-bis[3-[bis(9-nonan-3-yloxy-9-oxononyl)amino]propylcarbamoyl]benzoate has a molecular weight of 1565.44 g/mol, XLogP of 23.51, 81 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(diethylamino)propyl 3,5-bis[3-[bis(9-nonan-3-yloxy-9-oxononyl)amino]propylcarbamoyl]benzoate is sourced from PubChem (CID 168955531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).