3-[3-[2-(dimethylamino)ethyl-methylamino]propanoyl-[3-(2-hexyldecoxy)-3-oxopropyl]amino]propyl 2-hexyldecanoate

C46H91N3O5 — CID 171073931

About 3-[3-[2-(dimethylamino)ethyl-methylamino]propanoyl-[3-(2-hexyldecoxy)-3-oxopropyl]amino]propyl 2-hexyldecanoate

3-[3-[2-(dimethylamino)ethyl-methylamino]propanoyl-[3-(2-hexyldecoxy)-3-oxopropyl]amino]propyl 2-hexyldecanoate (PubChem CID 171073931) has the molecular formula C46H91N3O5 and a molecular weight of 766.25 g/mol. Its IUPAC name is 3-[3-[2-(dimethylamino)ethyl-methylamino]propanoyl-[3-(2-hexyldecoxy)-3-oxopropyl]amino]propyl 2-hexyldecanoate.

Molecular Properties

• Compound Name: 3-[3-[2-(dimethylamino)ethyl-methylamino]propanoyl-[3-(2-hexyldecoxy)-3-oxopropyl]amino]propyl 2-hexyldecanoate
• PubChem CID: 171073931
• Molecular Formula: C46H91N3O5
• Molecular Weight: 766.25 g/mol
• Exact Mass: 765.70
• IUPAC Name: 3-[3-[2-(dimethylamino)ethyl-methylamino]propanoyl-[3-(2-hexyldecoxy)-3-oxopropyl]amino]propyl 2-hexyldecanoate
• SMILES: CCCCCCCCC(CCCCCC)COC(=O)CCN(CCCOC(=O)C(CCCCCC)CCCCCCCC)C(=O)CCN(C)CCN(C)C
• InChI: InChI=1S/C46H91N3O5/c1-8-12-16-20-22-25-30-42(29-24-18-14-10-3)41-54-45(51)34-37-49(44(50)33-36-48(7)39-38-47(5)6)35-28-40-53-46(52)43(31-26-19-15-11-4)32-27-23-21-17-13-9-2/h42-43H,8-41H2,1-7H3
• InChIKey: VLFZGAUMCIIZLP-UHFFFAOYSA-N
• XLogP: 11.24
• TPSA: 79.39 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 40
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.25
LogP ≤ 5	11.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(dimethylamino)ethyl-methylamino]propanoyl-[3-(2-hexyldecoxy)-3-oxopropyl]amino]propyl 2-hexyldecanoate?

The IUPAC name of 3-[3-[2-(dimethylamino)ethyl-methylamino]propanoyl-[3-(2-hexyldecoxy)-3-oxopropyl]amino]propyl 2-hexyldecanoate (CID 171073931) is 3-[3-[2-(dimethylamino)ethyl-methylamino]propanoyl-[3-(2-hexyldecoxy)-3-oxopropyl]amino]propyl 2-hexyldecanoate.

What is the SMILES notation for 3-[3-[2-(dimethylamino)ethyl-methylamino]propanoyl-[3-(2-hexyldecoxy)-3-oxopropyl]amino]propyl 2-hexyldecanoate?

The canonical SMILES for 3-[3-[2-(dimethylamino)ethyl-methylamino]propanoyl-[3-(2-hexyldecoxy)-3-oxopropyl]amino]propyl 2-hexyldecanoate is CCCCCCCCC(CCCCCC)COC(=O)CCN(CCCOC(=O)C(CCCCCC)CCCCCCCC)C(=O)CCN(C)CCN(C)C.

What is the InChIKey of 3-[3-[2-(dimethylamino)ethyl-methylamino]propanoyl-[3-(2-hexyldecoxy)-3-oxopropyl]amino]propyl 2-hexyldecanoate?

The InChIKey is VLFZGAUMCIIZLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H91N3O5/c1-8-12-16-20-22-25-30-42(29-24-18-14-10-3)41-54-45(51)34-37-49(44(50)33-36-48(7)39-38-47(5)6)35-28-40-53-46(52)43(31-26-19-15-11-4)32-27-23-21-17-13-9-2/h42-43H,8-41H2,1-7H3.

What are the key properties of 3-[3-[2-(dimethylamino)ethyl-methylamino]propanoyl-[3-(2-hexyldecoxy)-3-oxopropyl]amino]propyl 2-hexyldecanoate?

3-[3-[2-(dimethylamino)ethyl-methylamino]propanoyl-[3-(2-hexyldecoxy)-3-oxopropyl]amino]propyl 2-hexyldecanoate has a molecular weight of 766.25 g/mol, XLogP of 11.24, 40 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[2-(dimethylamino)ethyl-methylamino]propanoyl-[3-(2-hexyldecoxy)-3-oxopropyl]amino]propyl 2-hexyldecanoate is sourced from PubChem (CID 171073931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).