ethane;nonyl 8-[3-[[(cyanoamino)-(dimethylamino)methylidene]amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate

C51H101N5O4 — CID 177064195

About ethane;nonyl 8-[3-[[(cyanoamino)-(dimethylamino)methylidene]amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate

ethane;nonyl 8-[3-[[(cyanoamino)-(dimethylamino)methylidene]amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate (PubChem CID 177064195) has the molecular formula C51H101N5O4 and a molecular weight of 848.40 g/mol. Its IUPAC name is ethane;nonyl 8-[3-[[(cyanoamino)-(dimethylamino)methylidene]amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate.

Molecular Properties

• Compound Name: ethane;nonyl 8-[3-[[(cyanoamino)-(dimethylamino)methylidene]amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
• PubChem CID: 177064195
• Molecular Formula: C51H101N5O4
• Molecular Weight: 848.40 g/mol
• Exact Mass: 847.79
• IUPAC Name: ethane;nonyl 8-[3-[[(cyanoamino)-(dimethylamino)methylidene]amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
• SMILES: CC.CCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCC/N=C(/NC#N)N(C)C
• InChI: InChI=1S/C49H95N5O4.C2H6/c1-6-9-12-15-18-27-34-44-57-47(55)38-30-23-19-25-32-41-54(43-35-40-51-49(52-45-50)53(4)5)42-33-26-20-24-31-39-48(56)58-46(36-28-21-16-13-10-7-2)37-29-22-17-14-11-8-3;1-2/h46H,6-44H2,1-5H3,(H,51,52);1-2H3
• InChIKey: RFQFVJPCKZQZCD-UHFFFAOYSA-N
• XLogP: 14.08
• TPSA: 107.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 43
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	848.40
LogP ≤ 5	14.08
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 ethane;nonyl 8-[3-[[(cyanoamino)-(dimethylamino)methylidene]amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate?

The IUPAC name of ethane;nonyl 8-[3-[[(cyanoamino)-(dimethylamino)methylidene]amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate (CID 177064195) is ethane;nonyl 8-[3-[[(cyanoamino)-(dimethylamino)methylidene]amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate.

What is the SMILES notation for ethane;nonyl 8-[3-[[(cyanoamino)-(dimethylamino)methylidene]amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate?

The canonical SMILES for ethane;nonyl 8-[3-[[(cyanoamino)-(dimethylamino)methylidene]amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate is CC.CCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCC/N=C(/NC#N)N(C)C.

What is the InChIKey of ethane;nonyl 8-[3-[[(cyanoamino)-(dimethylamino)methylidene]amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate?

The InChIKey is RFQFVJPCKZQZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H95N5O4.C2H6/c1-6-9-12-15-18-27-34-44-57-47(55)38-30-23-19-25-32-41-54(43-35-40-51-49(52-45-50)53(4)5)42-33-26-20-24-31-39-48(56)58-46(36-28-21-16-13-10-7-2)37-29-22-17-14-11-8-3;1-2/h46H,6-44H2,1-5H3,(H,51,52);1-2H3.

What are the key properties of ethane;nonyl 8-[3-[[(cyanoamino)-(dimethylamino)methylidene]amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate?

ethane;nonyl 8-[3-[[(cyanoamino)-(dimethylamino)methylidene]amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate has a molecular weight of 848.40 g/mol, XLogP of 14.08, 43 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;nonyl 8-[3-[[(cyanoamino)-(dimethylamino)methylidene]amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate is sourced from PubChem (CID 177064195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).