pentatriaconta-1,3,5,7,9,11,13,15-octayn-18-yl N-[2-(dimethylamino)ethyl]carbamate

C40H50N2O2 — CID 59068226

About pentatriaconta-1,3,5,7,9,11,13,15-octayn-18-yl N-[2-(dimethylamino)ethyl]carbamate

pentatriaconta-1,3,5,7,9,11,13,15-octayn-18-yl N-[2-(dimethylamino)ethyl]carbamate (PubChem CID 59068226) has the molecular formula C40H50N2O2 and a molecular weight of 590.85 g/mol. Its IUPAC name is pentatriaconta-1,3,5,7,9,11,13,15-octayn-18-yl N-[2-(dimethylamino)ethyl]carbamate.

Molecular Properties

• Compound Name: pentatriaconta-1,3,5,7,9,11,13,15-octayn-18-yl N-[2-(dimethylamino)ethyl]carbamate
• PubChem CID: 59068226
• Molecular Formula: C40H50N2O2
• Molecular Weight: 590.85 g/mol
• Exact Mass: 590.39
• IUPAC Name: pentatriaconta-1,3,5,7,9,11,13,15-octayn-18-yl N-[2-(dimethylamino)ethyl]carbamate
• SMILES: C#CC#CC#CC#CC#CC#CC#CC#CCC(CCCCCCCCCCCCCCCCC)OC(=O)NCCN(C)C
• InChI: InChI=1S/C40H50N2O2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39(44-40(43)41-37-38-42(3)4)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h1,39H,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-38H2,2-4H3,(H,41,43)
• InChIKey: OJTOHPNSYLOZAV-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 21
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.85
LogP ≤ 5	6.95
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': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of pentatriaconta-1,3,5,7,9,11,13,15-octayn-18-yl N-[2-(dimethylamino)ethyl]carbamate?

The IUPAC name of pentatriaconta-1,3,5,7,9,11,13,15-octayn-18-yl N-[2-(dimethylamino)ethyl]carbamate (CID 59068226) is pentatriaconta-1,3,5,7,9,11,13,15-octayn-18-yl N-[2-(dimethylamino)ethyl]carbamate.

What is the SMILES notation for pentatriaconta-1,3,5,7,9,11,13,15-octayn-18-yl N-[2-(dimethylamino)ethyl]carbamate?

The canonical SMILES for pentatriaconta-1,3,5,7,9,11,13,15-octayn-18-yl N-[2-(dimethylamino)ethyl]carbamate is C#CC#CC#CC#CC#CC#CC#CC#CCC(CCCCCCCCCCCCCCCCC)OC(=O)NCCN(C)C.

What is the InChIKey of pentatriaconta-1,3,5,7,9,11,13,15-octayn-18-yl N-[2-(dimethylamino)ethyl]carbamate?

The InChIKey is OJTOHPNSYLOZAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50N2O2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39(44-40(43)41-37-38-42(3)4)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h1,39H,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-38H2,2-4H3,(H,41,43).

What are the key properties of pentatriaconta-1,3,5,7,9,11,13,15-octayn-18-yl N-[2-(dimethylamino)ethyl]carbamate?

pentatriaconta-1,3,5,7,9,11,13,15-octayn-18-yl N-[2-(dimethylamino)ethyl]carbamate has a molecular weight of 590.85 g/mol, XLogP of 6.95, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for pentatriaconta-1,3,5,7,9,11,13,15-octayn-18-yl N-[2-(dimethylamino)ethyl]carbamate is sourced from PubChem (CID 59068226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).