decyl 3-[3-[bis(3-decoxy-2-hydroxy-3-oxopropyl)amino]propyl-[3-(dimethylamino)propyl]amino]-2-hydroxypropanoate

C47H93N3O9 — CID 177295753

About decyl 3-[3-[bis(3-decoxy-2-hydroxy-3-oxopropyl)amino]propyl-[3-(dimethylamino)propyl]amino]-2-hydroxypropanoate

decyl 3-[3-[bis(3-decoxy-2-hydroxy-3-oxopropyl)amino]propyl-[3-(dimethylamino)propyl]amino]-2-hydroxypropanoate (PubChem CID 177295753) has the molecular formula C47H93N3O9 and a molecular weight of 844.27 g/mol. Its IUPAC name is decyl 3-[3-[bis(3-decoxy-2-hydroxy-3-oxopropyl)amino]propyl-[3-(dimethylamino)propyl]amino]-2-hydroxypropanoate.

Molecular Properties

• Compound Name: decyl 3-[3-[bis(3-decoxy-2-hydroxy-3-oxopropyl)amino]propyl-[3-(dimethylamino)propyl]amino]-2-hydroxypropanoate
• PubChem CID: 177295753
• Molecular Formula: C47H93N3O9
• Molecular Weight: 844.27 g/mol
• Exact Mass: 843.69
• IUPAC Name: decyl 3-[3-[bis(3-decoxy-2-hydroxy-3-oxopropyl)amino]propyl-[3-(dimethylamino)propyl]amino]-2-hydroxypropanoate
• SMILES: CCCCCCCCCCOC(=O)C(O)CN(CCCN(C)C)CCCN(CC(O)C(=O)OCCCCCCCCCC)CC(O)C(=O)OCCCCCCCCCC
• InChI: InChI=1S/C47H93N3O9/c1-6-9-12-15-18-21-24-27-36-57-45(54)42(51)39-49(33-30-32-48(4)5)34-31-35-50(40-43(52)46(55)58-37-28-25-22-19-16-13-10-7-2)41-44(53)47(56)59-38-29-26-23-20-17-14-11-8-3/h42-44,51-53H,6-41H2,1-5H3
• InChIKey: UNUBPKVVGPPJQD-UHFFFAOYSA-N
• XLogP: 8.07
• TPSA: 149.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 44
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	844.27
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of decyl 3-[3-[bis(3-decoxy-2-hydroxy-3-oxopropyl)amino]propyl-[3-(dimethylamino)propyl]amino]-2-hydroxypropanoate?

The IUPAC name of decyl 3-[3-[bis(3-decoxy-2-hydroxy-3-oxopropyl)amino]propyl-[3-(dimethylamino)propyl]amino]-2-hydroxypropanoate (CID 177295753) is decyl 3-[3-[bis(3-decoxy-2-hydroxy-3-oxopropyl)amino]propyl-[3-(dimethylamino)propyl]amino]-2-hydroxypropanoate.

What is the SMILES notation for decyl 3-[3-[bis(3-decoxy-2-hydroxy-3-oxopropyl)amino]propyl-[3-(dimethylamino)propyl]amino]-2-hydroxypropanoate?

The canonical SMILES for decyl 3-[3-[bis(3-decoxy-2-hydroxy-3-oxopropyl)amino]propyl-[3-(dimethylamino)propyl]amino]-2-hydroxypropanoate is CCCCCCCCCCOC(=O)C(O)CN(CCCN(C)C)CCCN(CC(O)C(=O)OCCCCCCCCCC)CC(O)C(=O)OCCCCCCCCCC.

What is the InChIKey of decyl 3-[3-[bis(3-decoxy-2-hydroxy-3-oxopropyl)amino]propyl-[3-(dimethylamino)propyl]amino]-2-hydroxypropanoate?

The InChIKey is UNUBPKVVGPPJQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H93N3O9/c1-6-9-12-15-18-21-24-27-36-57-45(54)42(51)39-49(33-30-32-48(4)5)34-31-35-50(40-43(52)46(55)58-37-28-25-22-19-16-13-10-7-2)41-44(53)47(56)59-38-29-26-23-20-17-14-11-8-3/h42-44,51-53H,6-41H2,1-5H3.

What are the key properties of decyl 3-[3-[bis(3-decoxy-2-hydroxy-3-oxopropyl)amino]propyl-[3-(dimethylamino)propyl]amino]-2-hydroxypropanoate?

decyl 3-[3-[bis(3-decoxy-2-hydroxy-3-oxopropyl)amino]propyl-[3-(dimethylamino)propyl]amino]-2-hydroxypropanoate has a molecular weight of 844.27 g/mol, XLogP of 8.07, 44 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for decyl 3-[3-[bis(3-decoxy-2-hydroxy-3-oxopropyl)amino]propyl-[3-(dimethylamino)propyl]amino]-2-hydroxypropanoate is sourced from PubChem (CID 177295753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).