2-methyl-N-[2-[2-[methyl(2-methyldodecanoyl)amino]ethyl-[2-(3-methyltridec-1-en-2-ylamino)ethyl]amino]ethyl]dodecanamide

C47H94N4O2 — CID 146653796

About 2-methyl-N-[2-[2-[methyl(2-methyldodecanoyl)amino]ethyl-[2-(3-methyltridec-1-en-2-ylamino)ethyl]amino]ethyl]dodecanamide

2-methyl-N-[2-[2-[methyl(2-methyldodecanoyl)amino]ethyl-[2-(3-methyltridec-1-en-2-ylamino)ethyl]amino]ethyl]dodecanamide (PubChem CID 146653796) has the molecular formula C47H94N4O2 and a molecular weight of 747.29 g/mol. Its IUPAC name is 2-methyl-N-[2-[2-[methyl(2-methyldodecanoyl)amino]ethyl-[2-(3-methyltridec-1-en-2-ylamino)ethyl]amino]ethyl]dodecanamide.

Molecular Properties

• Compound Name: 2-methyl-N-[2-[2-[methyl(2-methyldodecanoyl)amino]ethyl-[2-(3-methyltridec-1-en-2-ylamino)ethyl]amino]ethyl]dodecanamide
• PubChem CID: 146653796
• Molecular Formula: C47H94N4O2
• Molecular Weight: 747.29 g/mol
• Exact Mass: 746.74
• IUPAC Name: 2-methyl-N-[2-[2-[methyl(2-methyldodecanoyl)amino]ethyl-[2-(3-methyltridec-1-en-2-ylamino)ethyl]amino]ethyl]dodecanamide
• SMILES: C=C(NCCN(CCNC(=O)C(C)CCCCCCCCCC)CCN(C)C(=O)C(C)CCCCCCCCCC)C(C)CCCCCCCCCC
• InChI: InChI=1S/C47H94N4O2/c1-9-12-15-18-21-24-27-30-33-42(4)45(7)48-36-38-51(39-37-49-46(52)43(5)34-31-28-25-22-19-16-13-10-2)41-40-50(8)47(53)44(6)35-32-29-26-23-20-17-14-11-3/h42-44,48H,7,9-41H2,1-6,8H3,(H,49,52)
• InChIKey: RFXCGQNHKARXLH-UHFFFAOYSA-N
• XLogP: 12.47
• TPSA: 64.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 40
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.29
LogP ≤ 5	12.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-[2-[methyl(2-methyldodecanoyl)amino]ethyl-[2-(3-methyltridec-1-en-2-ylamino)ethyl]amino]ethyl]dodecanamide?

The IUPAC name of 2-methyl-N-[2-[2-[methyl(2-methyldodecanoyl)amino]ethyl-[2-(3-methyltridec-1-en-2-ylamino)ethyl]amino]ethyl]dodecanamide (CID 146653796) is 2-methyl-N-[2-[2-[methyl(2-methyldodecanoyl)amino]ethyl-[2-(3-methyltridec-1-en-2-ylamino)ethyl]amino]ethyl]dodecanamide.

What is the SMILES notation for 2-methyl-N-[2-[2-[methyl(2-methyldodecanoyl)amino]ethyl-[2-(3-methyltridec-1-en-2-ylamino)ethyl]amino]ethyl]dodecanamide?

The canonical SMILES for 2-methyl-N-[2-[2-[methyl(2-methyldodecanoyl)amino]ethyl-[2-(3-methyltridec-1-en-2-ylamino)ethyl]amino]ethyl]dodecanamide is C=C(NCCN(CCNC(=O)C(C)CCCCCCCCCC)CCN(C)C(=O)C(C)CCCCCCCCCC)C(C)CCCCCCCCCC.

What is the InChIKey of 2-methyl-N-[2-[2-[methyl(2-methyldodecanoyl)amino]ethyl-[2-(3-methyltridec-1-en-2-ylamino)ethyl]amino]ethyl]dodecanamide?

The InChIKey is RFXCGQNHKARXLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H94N4O2/c1-9-12-15-18-21-24-27-30-33-42(4)45(7)48-36-38-51(39-37-49-46(52)43(5)34-31-28-25-22-19-16-13-10-2)41-40-50(8)47(53)44(6)35-32-29-26-23-20-17-14-11-3/h42-44,48H,7,9-41H2,1-6,8H3,(H,49,52).

What are the key properties of 2-methyl-N-[2-[2-[methyl(2-methyldodecanoyl)amino]ethyl-[2-(3-methyltridec-1-en-2-ylamino)ethyl]amino]ethyl]dodecanamide?

2-methyl-N-[2-[2-[methyl(2-methyldodecanoyl)amino]ethyl-[2-(3-methyltridec-1-en-2-ylamino)ethyl]amino]ethyl]dodecanamide has a molecular weight of 747.29 g/mol, XLogP of 12.47, 40 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[2-[2-[methyl(2-methyldodecanoyl)amino]ethyl-[2-(3-methyltridec-1-en-2-ylamino)ethyl]amino]ethyl]dodecanamide is sourced from PubChem (CID 146653796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).