nonyl 8-[2-[[(cyanoamino)-(dimethylamino)methylidene]amino]ethyl-[8-(heptadecan-9-ylamino)-8-oxooctyl]amino]octanoate

C48H94N6O3 — CID 171538980

About nonyl 8-[2-[[(cyanoamino)-(dimethylamino)methylidene]amino]ethyl-[8-(heptadecan-9-ylamino)-8-oxooctyl]amino]octanoate

nonyl 8-[2-[[(cyanoamino)-(dimethylamino)methylidene]amino]ethyl-[8-(heptadecan-9-ylamino)-8-oxooctyl]amino]octanoate (PubChem CID 171538980) has the molecular formula C48H94N6O3 and a molecular weight of 803.32 g/mol. Its IUPAC name is nonyl 8-[2-[[(cyanoamino)-(dimethylamino)methylidene]amino]ethyl-[8-(heptadecan-9-ylamino)-8-oxooctyl]amino]octanoate.

Molecular Properties

• Compound Name: nonyl 8-[2-[[(cyanoamino)-(dimethylamino)methylidene]amino]ethyl-[8-(heptadecan-9-ylamino)-8-oxooctyl]amino]octanoate
• PubChem CID: 171538980
• Molecular Formula: C48H94N6O3
• Molecular Weight: 803.32 g/mol
• Exact Mass: 802.74
• IUPAC Name: nonyl 8-[2-[[(cyanoamino)-(dimethylamino)methylidene]amino]ethyl-[8-(heptadecan-9-ylamino)-8-oxooctyl]amino]octanoate
• SMILES: CCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)NC(CCCCCCCC)CCCCCCCC)CC/N=C(/NC#N)N(C)C
• InChI: InChI=1S/C48H94N6O3/c1-6-9-12-15-18-27-34-43-57-47(56)38-31-24-20-26-33-41-54(42-39-50-48(51-44-49)53(4)5)40-32-25-19-23-30-37-46(55)52-45(35-28-21-16-13-10-7-2)36-29-22-17-14-11-8-3/h45H,6-43H2,1-5H3,(H,50,51)(H,52,55)
• InChIKey: VARWEXJZCBFZRS-UHFFFAOYSA-N
• XLogP: 12.24
• TPSA: 110.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 42
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.32
LogP ≤ 5	12.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 nonyl 8-[2-[[(cyanoamino)-(dimethylamino)methylidene]amino]ethyl-[8-(heptadecan-9-ylamino)-8-oxooctyl]amino]octanoate?

The IUPAC name of nonyl 8-[2-[[(cyanoamino)-(dimethylamino)methylidene]amino]ethyl-[8-(heptadecan-9-ylamino)-8-oxooctyl]amino]octanoate (CID 171538980) is nonyl 8-[2-[[(cyanoamino)-(dimethylamino)methylidene]amino]ethyl-[8-(heptadecan-9-ylamino)-8-oxooctyl]amino]octanoate.

What is the SMILES notation for nonyl 8-[2-[[(cyanoamino)-(dimethylamino)methylidene]amino]ethyl-[8-(heptadecan-9-ylamino)-8-oxooctyl]amino]octanoate?

The canonical SMILES for nonyl 8-[2-[[(cyanoamino)-(dimethylamino)methylidene]amino]ethyl-[8-(heptadecan-9-ylamino)-8-oxooctyl]amino]octanoate is CCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)NC(CCCCCCCC)CCCCCCCC)CC/N=C(/NC#N)N(C)C.

What is the InChIKey of nonyl 8-[2-[[(cyanoamino)-(dimethylamino)methylidene]amino]ethyl-[8-(heptadecan-9-ylamino)-8-oxooctyl]amino]octanoate?

The InChIKey is VARWEXJZCBFZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H94N6O3/c1-6-9-12-15-18-27-34-43-57-47(56)38-31-24-20-26-33-41-54(42-39-50-48(51-44-49)53(4)5)40-32-25-19-23-30-37-46(55)52-45(35-28-21-16-13-10-7-2)36-29-22-17-14-11-8-3/h45H,6-43H2,1-5H3,(H,50,51)(H,52,55).

What are the key properties of nonyl 8-[2-[[(cyanoamino)-(dimethylamino)methylidene]amino]ethyl-[8-(heptadecan-9-ylamino)-8-oxooctyl]amino]octanoate?

nonyl 8-[2-[[(cyanoamino)-(dimethylamino)methylidene]amino]ethyl-[8-(heptadecan-9-ylamino)-8-oxooctyl]amino]octanoate has a molecular weight of 803.32 g/mol, XLogP of 12.24, 42 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for nonyl 8-[2-[[(cyanoamino)-(dimethylamino)methylidene]amino]ethyl-[8-(heptadecan-9-ylamino)-8-oxooctyl]amino]octanoate is sourced from PubChem (CID 171538980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).