4-amino-N-hexadecyl-2-[[(10E)-nonadeca-1,10-dien-2-yl]amino]butanamide

C39H77N3O — CID 138500259

About 4-amino-N-hexadecyl-2-[[(10E)-nonadeca-1,10-dien-2-yl]amino]butanamide

4-amino-N-hexadecyl-2-[[(10E)-nonadeca-1,10-dien-2-yl]amino]butanamide (PubChem CID 138500259) has the molecular formula C39H77N3O and a molecular weight of 604.07 g/mol. Its IUPAC name is 4-amino-N-hexadecyl-2-[[(10E)-nonadeca-1,10-dien-2-yl]amino]butanamide.

Molecular Properties

• Compound Name: 4-amino-N-hexadecyl-2-[[(10E)-nonadeca-1,10-dien-2-yl]amino]butanamide
• PubChem CID: 138500259
• Molecular Formula: C39H77N3O
• Molecular Weight: 604.07 g/mol
• Exact Mass: 603.61
• IUPAC Name: 4-amino-N-hexadecyl-2-[[(10E)-nonadeca-1,10-dien-2-yl]amino]butanamide
• SMILES: C=C(CCCCCCC/C=C/CCCCCCCC)NC(CCN)C(=O)NCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C39H77N3O/c1-4-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-37(3)42-38(34-35-40)39(43)41-36-32-30-28-26-24-22-19-17-15-13-11-9-7-5-2/h18,20,38,42H,3-17,19,21-36,40H2,1-2H3,(H,41,43)/b20-18+
• InChIKey: SSPIVCYIVQJMGK-CZIZESTLSA-N
• XLogP: 11.44
• TPSA: 67.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 35
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.07
LogP ≤ 5	11.44
H-Bond Donors ≤ 5	3
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 4-amino-N-hexadecyl-2-[[(10E)-nonadeca-1,10-dien-2-yl]amino]butanamide?

The IUPAC name of 4-amino-N-hexadecyl-2-[[(10E)-nonadeca-1,10-dien-2-yl]amino]butanamide (CID 138500259) is 4-amino-N-hexadecyl-2-[[(10E)-nonadeca-1,10-dien-2-yl]amino]butanamide.

What is the SMILES notation for 4-amino-N-hexadecyl-2-[[(10E)-nonadeca-1,10-dien-2-yl]amino]butanamide?

The canonical SMILES for 4-amino-N-hexadecyl-2-[[(10E)-nonadeca-1,10-dien-2-yl]amino]butanamide is C=C(CCCCCCC/C=C/CCCCCCCC)NC(CCN)C(=O)NCCCCCCCCCCCCCCCC.

What is the InChIKey of 4-amino-N-hexadecyl-2-[[(10E)-nonadeca-1,10-dien-2-yl]amino]butanamide?

The InChIKey is SSPIVCYIVQJMGK-CZIZESTLSA-N. The full InChI is InChI=1S/C39H77N3O/c1-4-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-37(3)42-38(34-35-40)39(43)41-36-32-30-28-26-24-22-19-17-15-13-11-9-7-5-2/h18,20,38,42H,3-17,19,21-36,40H2,1-2H3,(H,41,43)/b20-18+.

What are the key properties of 4-amino-N-hexadecyl-2-[[(10E)-nonadeca-1,10-dien-2-yl]amino]butanamide?

4-amino-N-hexadecyl-2-[[(10E)-nonadeca-1,10-dien-2-yl]amino]butanamide has a molecular weight of 604.07 g/mol, XLogP of 11.44, 35 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-hexadecyl-2-[[(10E)-nonadeca-1,10-dien-2-yl]amino]butanamide is sourced from PubChem (CID 138500259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).