(12Z)-N-[3-(dimethylamino)propyl]-N-[3-ethyl-1-(octadecylamino)-1-oxoheptan-2-yl]octadeca-9,12-dienamide

C50H97N3O2 — CID 175954674

About (12Z)-N-[3-(dimethylamino)propyl]-N-[3-ethyl-1-(octadecylamino)-1-oxoheptan-2-yl]octadeca-9,12-dienamide

(12Z)-N-[3-(dimethylamino)propyl]-N-[3-ethyl-1-(octadecylamino)-1-oxoheptan-2-yl]octadeca-9,12-dienamide (PubChem CID 175954674) has the molecular formula C50H97N3O2 and a molecular weight of 772.34 g/mol. Its IUPAC name is (12Z)-N-[3-(dimethylamino)propyl]-N-[3-ethyl-1-(octadecylamino)-1-oxoheptan-2-yl]octadeca-9,12-dienamide.

Molecular Properties

• Compound Name: (12Z)-N-[3-(dimethylamino)propyl]-N-[3-ethyl-1-(octadecylamino)-1-oxoheptan-2-yl]octadeca-9,12-dienamide
• PubChem CID: 175954674
• Molecular Formula: C50H97N3O2
• Molecular Weight: 772.34 g/mol
• Exact Mass: 771.76
• IUPAC Name: (12Z)-N-[3-(dimethylamino)propyl]-N-[3-ethyl-1-(octadecylamino)-1-oxoheptan-2-yl]octadeca-9,12-dienamide
• SMILES: CCCCC/C=C\CC=CCCCCCCCC(=O)N(CCCN(C)C)C(C(=O)NCCCCCCCCCCCCCCCCCC)C(CC)CCCC
• InChI: InChI=1S/C50H97N3O2/c1-7-11-14-16-18-20-22-24-26-28-30-32-34-36-38-40-44-51-50(55)49(47(10-4)42-13-9-3)53(46-41-45-52(5)6)48(54)43-39-37-35-33-31-29-27-25-23-21-19-17-15-12-8-2/h19,21,25,27,47,49H,7-18,20,22-24,26,28-46H2,1-6H3,(H,51,55)/b21-19-,27-25?
• InChIKey: OGXDMZZUWSYJPY-ROCUQXBXSA-N
• XLogP: 14.54
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 42
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.34
LogP ≤ 5	14.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (12Z)-N-[3-(dimethylamino)propyl]-N-[3-ethyl-1-(octadecylamino)-1-oxoheptan-2-yl]octadeca-9,12-dienamide?

The IUPAC name of (12Z)-N-[3-(dimethylamino)propyl]-N-[3-ethyl-1-(octadecylamino)-1-oxoheptan-2-yl]octadeca-9,12-dienamide (CID 175954674) is (12Z)-N-[3-(dimethylamino)propyl]-N-[3-ethyl-1-(octadecylamino)-1-oxoheptan-2-yl]octadeca-9,12-dienamide.

What is the SMILES notation for (12Z)-N-[3-(dimethylamino)propyl]-N-[3-ethyl-1-(octadecylamino)-1-oxoheptan-2-yl]octadeca-9,12-dienamide?

The canonical SMILES for (12Z)-N-[3-(dimethylamino)propyl]-N-[3-ethyl-1-(octadecylamino)-1-oxoheptan-2-yl]octadeca-9,12-dienamide is CCCCC/C=C\CC=CCCCCCCCC(=O)N(CCCN(C)C)C(C(=O)NCCCCCCCCCCCCCCCCCC)C(CC)CCCC.

What is the InChIKey of (12Z)-N-[3-(dimethylamino)propyl]-N-[3-ethyl-1-(octadecylamino)-1-oxoheptan-2-yl]octadeca-9,12-dienamide?

The InChIKey is OGXDMZZUWSYJPY-ROCUQXBXSA-N. The full InChI is InChI=1S/C50H97N3O2/c1-7-11-14-16-18-20-22-24-26-28-30-32-34-36-38-40-44-51-50(55)49(47(10-4)42-13-9-3)53(46-41-45-52(5)6)48(54)43-39-37-35-33-31-29-27-25-23-21-19-17-15-12-8-2/h19,21,25,27,47,49H,7-18,20,22-24,26,28-46H2,1-6H3,(H,51,55)/b21-19-,27-25?.

What are the key properties of (12Z)-N-[3-(dimethylamino)propyl]-N-[3-ethyl-1-(octadecylamino)-1-oxoheptan-2-yl]octadeca-9,12-dienamide?

(12Z)-N-[3-(dimethylamino)propyl]-N-[3-ethyl-1-(octadecylamino)-1-oxoheptan-2-yl]octadeca-9,12-dienamide has a molecular weight of 772.34 g/mol, XLogP of 14.54, 42 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (12Z)-N-[3-(dimethylamino)propyl]-N-[3-ethyl-1-(octadecylamino)-1-oxoheptan-2-yl]octadeca-9,12-dienamide is sourced from PubChem (CID 175954674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).