octyl 8-[3-[[(Z)-1-(dimethylamino)-2-nitroethenyl]amino]propyl-(8-dodecan-6-yloxy-8-oxooctyl)amino]octanoate

C43H84N4O6 — CID 155278531

About octyl 8-[3-[[(Z)-1-(dimethylamino)-2-nitroethenyl]amino]propyl-(8-dodecan-6-yloxy-8-oxooctyl)amino]octanoate

octyl 8-[3-[[(Z)-1-(dimethylamino)-2-nitroethenyl]amino]propyl-(8-dodecan-6-yloxy-8-oxooctyl)amino]octanoate (PubChem CID 155278531) has the molecular formula C43H84N4O6 and a molecular weight of 753.17 g/mol. Its IUPAC name is octyl 8-[3-[[(Z)-1-(dimethylamino)-2-nitroethenyl]amino]propyl-(8-dodecan-6-yloxy-8-oxooctyl)amino]octanoate.

Molecular Properties

• Compound Name: octyl 8-[3-[[(Z)-1-(dimethylamino)-2-nitroethenyl]amino]propyl-(8-dodecan-6-yloxy-8-oxooctyl)amino]octanoate
• PubChem CID: 155278531
• Molecular Formula: C43H84N4O6
• Molecular Weight: 753.17 g/mol
• Exact Mass: 752.64
• IUPAC Name: octyl 8-[3-[[(Z)-1-(dimethylamino)-2-nitroethenyl]amino]propyl-(8-dodecan-6-yloxy-8-oxooctyl)amino]octanoate
• SMILES: CCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCC)CCCCCC)CCCN/C(=C/[N+](=O)[O-])N(C)C
• InChI: InChI=1S/C43H84N4O6/c1-6-9-12-14-21-28-38-52-42(48)32-24-17-15-19-26-35-46(37-29-34-44-41(45(4)5)39-47(50)51)36-27-20-16-18-25-33-43(49)53-40(30-22-11-8-3)31-23-13-10-7-2/h39-40,44H,6-38H2,1-5H3/b41-39-
• InChIKey: IOCPYOQMTVXKIJ-YTCTUYNNSA-N
• XLogP: 10.95
• TPSA: 114.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 40
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.17
LogP ≤ 5	10.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of octyl 8-[3-[[(Z)-1-(dimethylamino)-2-nitroethenyl]amino]propyl-(8-dodecan-6-yloxy-8-oxooctyl)amino]octanoate?

The IUPAC name of octyl 8-[3-[[(Z)-1-(dimethylamino)-2-nitroethenyl]amino]propyl-(8-dodecan-6-yloxy-8-oxooctyl)amino]octanoate (CID 155278531) is octyl 8-[3-[[(Z)-1-(dimethylamino)-2-nitroethenyl]amino]propyl-(8-dodecan-6-yloxy-8-oxooctyl)amino]octanoate.

What is the SMILES notation for octyl 8-[3-[[(Z)-1-(dimethylamino)-2-nitroethenyl]amino]propyl-(8-dodecan-6-yloxy-8-oxooctyl)amino]octanoate?

The canonical SMILES for octyl 8-[3-[[(Z)-1-(dimethylamino)-2-nitroethenyl]amino]propyl-(8-dodecan-6-yloxy-8-oxooctyl)amino]octanoate is CCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCC)CCCCCC)CCCN/C(=C/[N+](=O)[O-])N(C)C.

What is the InChIKey of octyl 8-[3-[[(Z)-1-(dimethylamino)-2-nitroethenyl]amino]propyl-(8-dodecan-6-yloxy-8-oxooctyl)amino]octanoate?

The InChIKey is IOCPYOQMTVXKIJ-YTCTUYNNSA-N. The full InChI is InChI=1S/C43H84N4O6/c1-6-9-12-14-21-28-38-52-42(48)32-24-17-15-19-26-35-46(37-29-34-44-41(45(4)5)39-47(50)51)36-27-20-16-18-25-33-43(49)53-40(30-22-11-8-3)31-23-13-10-7-2/h39-40,44H,6-38H2,1-5H3/b41-39-.

What are the key properties of octyl 8-[3-[[(Z)-1-(dimethylamino)-2-nitroethenyl]amino]propyl-(8-dodecan-6-yloxy-8-oxooctyl)amino]octanoate?

octyl 8-[3-[[(Z)-1-(dimethylamino)-2-nitroethenyl]amino]propyl-(8-dodecan-6-yloxy-8-oxooctyl)amino]octanoate has a molecular weight of 753.17 g/mol, XLogP of 10.95, 40 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for octyl 8-[3-[[(Z)-1-(dimethylamino)-2-nitroethenyl]amino]propyl-(8-dodecan-6-yloxy-8-oxooctyl)amino]octanoate is sourced from PubChem (CID 155278531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).