[(1Z,19Z)-1,19-bis[[(E)-hept-2-enoxy]imino]nonadecan-10-yl] 4-(dimethylamino)butanoate

C39H73N3O4 — CID 58070069

About [(1Z,19Z)-1,19-bis[[(E)-hept-2-enoxy]imino]nonadecan-10-yl] 4-(dimethylamino)butanoate

[(1Z,19Z)-1,19-bis[[(E)-hept-2-enoxy]imino]nonadecan-10-yl] 4-(dimethylamino)butanoate (PubChem CID 58070069) has the molecular formula C39H73N3O4 and a molecular weight of 648.03 g/mol. Its IUPAC name is [(1Z,19Z)-1,19-bis[[(E)-hept-2-enoxy]imino]nonadecan-10-yl] 4-(dimethylamino)butanoate.

Molecular Properties

• Compound Name: [(1Z,19Z)-1,19-bis[[(E)-hept-2-enoxy]imino]nonadecan-10-yl] 4-(dimethylamino)butanoate
• PubChem CID: 58070069
• Molecular Formula: C39H73N3O4
• Molecular Weight: 648.03 g/mol
• Exact Mass: 647.56
• IUPAC Name: [(1Z,19Z)-1,19-bis[[(E)-hept-2-enoxy]imino]nonadecan-10-yl] 4-(dimethylamino)butanoate
• SMILES: CCCC/C=C/CO/N=C\CCCCCCCCC(CCCCCCCC/C=N\OC/C=C/CCCC)OC(=O)CCCN(C)C
• InChI: InChI=1S/C39H73N3O4/c1-5-7-9-21-27-36-44-40-33-25-19-15-11-13-17-23-30-38(46-39(43)32-29-35-42(3)4)31-24-18-14-12-16-20-26-34-41-45-37-28-22-10-8-6-2/h21-22,27-28,33-34,38H,5-20,23-26,29-32,35-37H2,1-4H3/b27-21+,28-22+,40-33-,41-34-
• InChIKey: GSVAZDWZYLFSAC-AFRAKXJFSA-N
• XLogP: 10.98
• TPSA: 72.72 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 35
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.03
LogP ≤ 5	10.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1Z,19Z)-1,19-bis[[(E)-hept-2-enoxy]imino]nonadecan-10-yl] 4-(dimethylamino)butanoate?

The IUPAC name of [(1Z,19Z)-1,19-bis[[(E)-hept-2-enoxy]imino]nonadecan-10-yl] 4-(dimethylamino)butanoate (CID 58070069) is [(1Z,19Z)-1,19-bis[[(E)-hept-2-enoxy]imino]nonadecan-10-yl] 4-(dimethylamino)butanoate.

What is the SMILES notation for [(1Z,19Z)-1,19-bis[[(E)-hept-2-enoxy]imino]nonadecan-10-yl] 4-(dimethylamino)butanoate?

The canonical SMILES for [(1Z,19Z)-1,19-bis[[(E)-hept-2-enoxy]imino]nonadecan-10-yl] 4-(dimethylamino)butanoate is CCCC/C=C/CO/N=C\CCCCCCCCC(CCCCCCCC/C=N\OC/C=C/CCCC)OC(=O)CCCN(C)C.

What is the InChIKey of [(1Z,19Z)-1,19-bis[[(E)-hept-2-enoxy]imino]nonadecan-10-yl] 4-(dimethylamino)butanoate?

The InChIKey is GSVAZDWZYLFSAC-AFRAKXJFSA-N. The full InChI is InChI=1S/C39H73N3O4/c1-5-7-9-21-27-36-44-40-33-25-19-15-11-13-17-23-30-38(46-39(43)32-29-35-42(3)4)31-24-18-14-12-16-20-26-34-41-45-37-28-22-10-8-6-2/h21-22,27-28,33-34,38H,5-20,23-26,29-32,35-37H2,1-4H3/b27-21+,28-22+,40-33-,41-34-.

What are the key properties of [(1Z,19Z)-1,19-bis[[(E)-hept-2-enoxy]imino]nonadecan-10-yl] 4-(dimethylamino)butanoate?

[(1Z,19Z)-1,19-bis[[(E)-hept-2-enoxy]imino]nonadecan-10-yl] 4-(dimethylamino)butanoate has a molecular weight of 648.03 g/mol, XLogP of 10.98, 35 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1Z,19Z)-1,19-bis[[(E)-hept-2-enoxy]imino]nonadecan-10-yl] 4-(dimethylamino)butanoate is sourced from PubChem (CID 58070069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).