heptadecan-9-yl 8-[3-[[(cyanoamino)-(dimethylamino)methylidene]amino]propyl-(6-oxo-6-undecoxyhexyl)amino]octanoate

C49H95N5O4 — CID 139376743

About heptadecan-9-yl 8-[3-[[(cyanoamino)-(dimethylamino)methylidene]amino]propyl-(6-oxo-6-undecoxyhexyl)amino]octanoate

heptadecan-9-yl 8-[3-[[(cyanoamino)-(dimethylamino)methylidene]amino]propyl-(6-oxo-6-undecoxyhexyl)amino]octanoate (PubChem CID 139376743) has the molecular formula C49H95N5O4 and a molecular weight of 818.33 g/mol. Its IUPAC name is heptadecan-9-yl 8-[3-[[(cyanoamino)-(dimethylamino)methylidene]amino]propyl-(6-oxo-6-undecoxyhexyl)amino]octanoate.

Molecular Properties

• Compound Name: heptadecan-9-yl 8-[3-[[(cyanoamino)-(dimethylamino)methylidene]amino]propyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
• PubChem CID: 139376743
• Molecular Formula: C49H95N5O4
• Molecular Weight: 818.33 g/mol
• Exact Mass: 817.74
• IUPAC Name: heptadecan-9-yl 8-[3-[[(cyanoamino)-(dimethylamino)methylidene]amino]propyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
• SMILES: CCCCCCCCCCCOC(=O)CCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCC/N=C(/NC#N)N(C)C
• InChI: InChI=1S/C49H95N5O4/c1-6-9-12-15-18-19-20-26-34-44-57-47(55)38-31-27-33-42-54(43-35-40-51-49(52-45-50)53(4)5)41-32-25-21-24-30-39-48(56)58-46(36-28-22-16-13-10-7-2)37-29-23-17-14-11-8-3/h46H,6-44H2,1-5H3,(H,51,52)
• InChIKey: MEYQNZDLWIODKS-UHFFFAOYSA-N
• XLogP: 13.05
• TPSA: 107.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 43
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.33
LogP ≤ 5	13.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of heptadecan-9-yl 8-[3-[[(cyanoamino)-(dimethylamino)methylidene]amino]propyl-(6-oxo-6-undecoxyhexyl)amino]octanoate?

The IUPAC name of heptadecan-9-yl 8-[3-[[(cyanoamino)-(dimethylamino)methylidene]amino]propyl-(6-oxo-6-undecoxyhexyl)amino]octanoate (CID 139376743) is heptadecan-9-yl 8-[3-[[(cyanoamino)-(dimethylamino)methylidene]amino]propyl-(6-oxo-6-undecoxyhexyl)amino]octanoate.

What is the SMILES notation for heptadecan-9-yl 8-[3-[[(cyanoamino)-(dimethylamino)methylidene]amino]propyl-(6-oxo-6-undecoxyhexyl)amino]octanoate?

The canonical SMILES for heptadecan-9-yl 8-[3-[[(cyanoamino)-(dimethylamino)methylidene]amino]propyl-(6-oxo-6-undecoxyhexyl)amino]octanoate is CCCCCCCCCCCOC(=O)CCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCC/N=C(/NC#N)N(C)C.

What is the InChIKey of heptadecan-9-yl 8-[3-[[(cyanoamino)-(dimethylamino)methylidene]amino]propyl-(6-oxo-6-undecoxyhexyl)amino]octanoate?

The InChIKey is MEYQNZDLWIODKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H95N5O4/c1-6-9-12-15-18-19-20-26-34-44-57-47(55)38-31-27-33-42-54(43-35-40-51-49(52-45-50)53(4)5)41-32-25-21-24-30-39-48(56)58-46(36-28-22-16-13-10-7-2)37-29-23-17-14-11-8-3/h46H,6-44H2,1-5H3,(H,51,52).

What are the key properties of heptadecan-9-yl 8-[3-[[(cyanoamino)-(dimethylamino)methylidene]amino]propyl-(6-oxo-6-undecoxyhexyl)amino]octanoate?

heptadecan-9-yl 8-[3-[[(cyanoamino)-(dimethylamino)methylidene]amino]propyl-(6-oxo-6-undecoxyhexyl)amino]octanoate has a molecular weight of 818.33 g/mol, XLogP of 13.05, 43 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for heptadecan-9-yl 8-[3-[[(cyanoamino)-(dimethylamino)methylidene]amino]propyl-(6-oxo-6-undecoxyhexyl)amino]octanoate is sourced from PubChem (CID 139376743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).