N'-[3-(dimethylamino)propylcarbamoyl]-N'-ethyl-N-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]propanediamide

C48H88N4O3 — CID 177188911

About N'-[3-(dimethylamino)propylcarbamoyl]-N'-ethyl-N-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]propanediamide

N'-[3-(dimethylamino)propylcarbamoyl]-N'-ethyl-N-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]propanediamide (PubChem CID 177188911) has the molecular formula C48H88N4O3 and a molecular weight of 769.26 g/mol. Its IUPAC name is N'-[3-(dimethylamino)propylcarbamoyl]-N'-ethyl-N-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]propanediamide.

Molecular Properties

• Compound Name: N'-[3-(dimethylamino)propylcarbamoyl]-N'-ethyl-N-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]propanediamide
• PubChem CID: 177188911
• Molecular Formula: C48H88N4O3
• Molecular Weight: 769.26 g/mol
• Exact Mass: 768.69
• IUPAC Name: N'-[3-(dimethylamino)propylcarbamoyl]-N'-ethyl-N-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]propanediamide
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)NC(=O)CC(=O)N(CC)C(=O)NCCCN(C)C
• InChI: InChI=1S/C48H88N4O3/c1-6-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40-45(41-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-7-2)50-46(53)44-47(54)52(8-3)48(55)49-42-39-43-51(4)5/h15-18,21-24,45H,6-14,19-20,25-44H2,1-5H3,(H,49,55)(H,50,53)/b17-15-,18-16-,23-21-,24-22-
• InChIKey: DIZKTURKCMCUMW-MLLZQYMOSA-N
• XLogP: 12.78
• TPSA: 81.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 38
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.26
LogP ≤ 5	12.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[3-(dimethylamino)propylcarbamoyl]-N'-ethyl-N-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]propanediamide?

The IUPAC name of N'-[3-(dimethylamino)propylcarbamoyl]-N'-ethyl-N-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]propanediamide (CID 177188911) is N'-[3-(dimethylamino)propylcarbamoyl]-N'-ethyl-N-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]propanediamide.

What is the SMILES notation for N'-[3-(dimethylamino)propylcarbamoyl]-N'-ethyl-N-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]propanediamide?

The canonical SMILES for N'-[3-(dimethylamino)propylcarbamoyl]-N'-ethyl-N-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]propanediamide is CCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)NC(=O)CC(=O)N(CC)C(=O)NCCCN(C)C.

What is the InChIKey of N'-[3-(dimethylamino)propylcarbamoyl]-N'-ethyl-N-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]propanediamide?

The InChIKey is DIZKTURKCMCUMW-MLLZQYMOSA-N. The full InChI is InChI=1S/C48H88N4O3/c1-6-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40-45(41-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-7-2)50-46(53)44-47(54)52(8-3)48(55)49-42-39-43-51(4)5/h15-18,21-24,45H,6-14,19-20,25-44H2,1-5H3,(H,49,55)(H,50,53)/b17-15-,18-16-,23-21-,24-22-.

What are the key properties of N'-[3-(dimethylamino)propylcarbamoyl]-N'-ethyl-N-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]propanediamide?

N'-[3-(dimethylamino)propylcarbamoyl]-N'-ethyl-N-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]propanediamide has a molecular weight of 769.26 g/mol, XLogP of 12.78, 38 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[3-(dimethylamino)propylcarbamoyl]-N'-ethyl-N-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]propanediamide is sourced from PubChem (CID 177188911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).