6-[dodecyl-[3-[dodecyl(methyl)amino]propyl]amino]hexyl 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate

C44H86N4O3S — CID 174358947

About 6-[dodecyl-[3-[dodecyl(methyl)amino]propyl]amino]hexyl 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate

6-[dodecyl-[3-[dodecyl(methyl)amino]propyl]amino]hexyl 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate (PubChem CID 174358947) has the molecular formula C44H86N4O3S and a molecular weight of 751.26 g/mol. Its IUPAC name is 6-[dodecyl-[3-[dodecyl(methyl)amino]propyl]amino]hexyl 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate.

Molecular Properties

• Compound Name: 6-[dodecyl-[3-[dodecyl(methyl)amino]propyl]amino]hexyl 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate
• PubChem CID: 174358947
• Molecular Formula: C44H86N4O3S
• Molecular Weight: 751.26 g/mol
• Exact Mass: 750.64
• IUPAC Name: 6-[dodecyl-[3-[dodecyl(methyl)amino]propyl]amino]hexyl 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate
• SMILES: CCCCCCCCCCCCN(C)CCCN(CCCCCCCCCCCC)CCCCCCOC(=O)CCCCC1SCC2NC(=O)NC21
• InChI: InChI=1S/C44H86N4O3S/c1-4-6-8-10-12-14-16-18-20-26-33-47(3)34-30-37-48(35-27-21-19-17-15-13-11-9-7-5-2)36-28-22-23-29-38-51-42(49)32-25-24-31-41-43-40(39-52-41)45-44(50)46-43/h40-41,43H,4-39H2,1-3H3,(H2,45,46,50)
• InChIKey: XHMUNVYFDRGNOU-UHFFFAOYSA-N
• XLogP: 11.28
• TPSA: 73.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 38
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.26
LogP ≤ 5	11.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[dodecyl-[3-[dodecyl(methyl)amino]propyl]amino]hexyl 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate?

The IUPAC name of 6-[dodecyl-[3-[dodecyl(methyl)amino]propyl]amino]hexyl 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate (CID 174358947) is 6-[dodecyl-[3-[dodecyl(methyl)amino]propyl]amino]hexyl 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate.

What is the SMILES notation for 6-[dodecyl-[3-[dodecyl(methyl)amino]propyl]amino]hexyl 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate?

The canonical SMILES for 6-[dodecyl-[3-[dodecyl(methyl)amino]propyl]amino]hexyl 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate is CCCCCCCCCCCCN(C)CCCN(CCCCCCCCCCCC)CCCCCCOC(=O)CCCCC1SCC2NC(=O)NC21.

What is the InChIKey of 6-[dodecyl-[3-[dodecyl(methyl)amino]propyl]amino]hexyl 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate?

The InChIKey is XHMUNVYFDRGNOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H86N4O3S/c1-4-6-8-10-12-14-16-18-20-26-33-47(3)34-30-37-48(35-27-21-19-17-15-13-11-9-7-5-2)36-28-22-23-29-38-51-42(49)32-25-24-31-41-43-40(39-52-41)45-44(50)46-43/h40-41,43H,4-39H2,1-3H3,(H2,45,46,50).

What are the key properties of 6-[dodecyl-[3-[dodecyl(methyl)amino]propyl]amino]hexyl 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate?

6-[dodecyl-[3-[dodecyl(methyl)amino]propyl]amino]hexyl 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate has a molecular weight of 751.26 g/mol, XLogP of 11.28, 38 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[dodecyl-[3-[dodecyl(methyl)amino]propyl]amino]hexyl 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate is sourced from PubChem (CID 174358947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).