N-[4-[[amino(dimethylamino)methylidene]amino]-1-(hexadecylamino)-1-oxobutan-2-yl]octadec-9-enamide

C41H81N5O2 — CID 72582145

About N-[4-[[amino(dimethylamino)methylidene]amino]-1-(hexadecylamino)-1-oxobutan-2-yl]octadec-9-enamide

N-[4-[[amino(dimethylamino)methylidene]amino]-1-(hexadecylamino)-1-oxobutan-2-yl]octadec-9-enamide (PubChem CID 72582145) has the molecular formula C41H81N5O2 and a molecular weight of 676.13 g/mol. Its IUPAC name is N-[4-[[amino(dimethylamino)methylidene]amino]-1-(hexadecylamino)-1-oxobutan-2-yl]octadec-9-enamide.

Molecular Properties

• Compound Name: N-[4-[[amino(dimethylamino)methylidene]amino]-1-(hexadecylamino)-1-oxobutan-2-yl]octadec-9-enamide
• PubChem CID: 72582145
• Molecular Formula: C41H81N5O2
• Molecular Weight: 676.13 g/mol
• Exact Mass: 675.64
• IUPAC Name: N-[4-[[amino(dimethylamino)methylidene]amino]-1-(hexadecylamino)-1-oxobutan-2-yl]octadec-9-enamide
• SMILES: CCCCCCCCC=CCCCCCCCC(=O)NC(CC/N=C(\N)N(C)C)C(=O)NCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C41H81N5O2/c1-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-39(47)45-38(35-37-44-41(42)46(3)4)40(48)43-36-33-31-29-27-25-23-20-18-16-14-12-10-8-6-2/h19,21,38H,5-18,20,22-37H2,1-4H3,(H2,42,44)(H,43,48)(H,45,47)
• InChIKey: MXZJVSYHTBEAFZ-UHFFFAOYSA-N
• XLogP: 10.37
• TPSA: 99.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 35
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.13
LogP ≤ 5	10.37
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[[amino(dimethylamino)methylidene]amino]-1-(hexadecylamino)-1-oxobutan-2-yl]octadec-9-enamide?

The IUPAC name of N-[4-[[amino(dimethylamino)methylidene]amino]-1-(hexadecylamino)-1-oxobutan-2-yl]octadec-9-enamide (CID 72582145) is N-[4-[[amino(dimethylamino)methylidene]amino]-1-(hexadecylamino)-1-oxobutan-2-yl]octadec-9-enamide.

What is the SMILES notation for N-[4-[[amino(dimethylamino)methylidene]amino]-1-(hexadecylamino)-1-oxobutan-2-yl]octadec-9-enamide?

The canonical SMILES for N-[4-[[amino(dimethylamino)methylidene]amino]-1-(hexadecylamino)-1-oxobutan-2-yl]octadec-9-enamide is CCCCCCCCC=CCCCCCCCC(=O)NC(CC/N=C(\N)N(C)C)C(=O)NCCCCCCCCCCCCCCCC.

What is the InChIKey of N-[4-[[amino(dimethylamino)methylidene]amino]-1-(hexadecylamino)-1-oxobutan-2-yl]octadec-9-enamide?

The InChIKey is MXZJVSYHTBEAFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H81N5O2/c1-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-39(47)45-38(35-37-44-41(42)46(3)4)40(48)43-36-33-31-29-27-25-23-20-18-16-14-12-10-8-6-2/h19,21,38H,5-18,20,22-37H2,1-4H3,(H2,42,44)(H,43,48)(H,45,47).

What are the key properties of N-[4-[[amino(dimethylamino)methylidene]amino]-1-(hexadecylamino)-1-oxobutan-2-yl]octadec-9-enamide?

N-[4-[[amino(dimethylamino)methylidene]amino]-1-(hexadecylamino)-1-oxobutan-2-yl]octadec-9-enamide has a molecular weight of 676.13 g/mol, XLogP of 10.37, 35 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[amino(dimethylamino)methylidene]amino]-1-(hexadecylamino)-1-oxobutan-2-yl]octadec-9-enamide is sourced from PubChem (CID 72582145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).