3-[3-[3-[[3-(2-hexyldecanoyloxy)-3-oxopropyl]-(2-hydroxy-16-methylheptadecyl)amino]propyl-methylamino]propylamino]propanoyl 2-hexyldecanoate

C63H123N3O7 — CID 175345331

About 3-[3-[3-[[3-(2-hexyldecanoyloxy)-3-oxopropyl]-(2-hydroxy-16-methylheptadecyl)amino]propyl-methylamino]propylamino]propanoyl 2-hexyldecanoate

3-[3-[3-[[3-(2-hexyldecanoyloxy)-3-oxopropyl]-(2-hydroxy-16-methylheptadecyl)amino]propyl-methylamino]propylamino]propanoyl 2-hexyldecanoate (PubChem CID 175345331) has the molecular formula C63H123N3O7 and a molecular weight of 1034.69 g/mol. Its IUPAC name is 3-[3-[3-[[3-(2-hexyldecanoyloxy)-3-oxopropyl]-(2-hydroxy-16-methylheptadecyl)amino]propyl-methylamino]propylamino]propanoyl 2-hexyldecanoate.

Molecular Properties

• Compound Name: 3-[3-[3-[[3-(2-hexyldecanoyloxy)-3-oxopropyl]-(2-hydroxy-16-methylheptadecyl)amino]propyl-methylamino]propylamino]propanoyl 2-hexyldecanoate
• PubChem CID: 175345331
• Molecular Formula: C63H123N3O7
• Molecular Weight: 1034.69 g/mol
• Exact Mass: 1033.94
• IUPAC Name: 3-[3-[3-[[3-(2-hexyldecanoyloxy)-3-oxopropyl]-(2-hydroxy-16-methylheptadecyl)amino]propyl-methylamino]propylamino]propanoyl 2-hexyldecanoate
• SMILES: CCCCCCCCC(CCCCCC)C(=O)OC(=O)CCNCCCN(C)CCCN(CCC(=O)OC(=O)C(CCCCCC)CCCCCCCC)CC(O)CCCCCCCCCCCCCC(C)C
• InChI: InChI=1S/C63H123N3O7/c1-8-12-16-20-30-36-44-57(42-34-18-14-10-3)62(70)72-60(68)47-50-64-49-39-51-65(7)52-40-53-66(55-59(67)46-38-32-28-26-24-22-23-25-27-29-33-41-56(5)6)54-48-61(69)73-63(71)58(43-35-19-15-11-4)45-37-31-21-17-13-9-2/h56-59,64,67H,8-55H2,1-7H3
• InChIKey: FKWAGPRXBWXHSW-UHFFFAOYSA-N
• XLogP: 16.27
• TPSA: 125.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 56
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1034.69
LogP ≤ 5	16.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[[3-(2-hexyldecanoyloxy)-3-oxopropyl]-(2-hydroxy-16-methylheptadecyl)amino]propyl-methylamino]propylamino]propanoyl 2-hexyldecanoate?

The IUPAC name of 3-[3-[3-[[3-(2-hexyldecanoyloxy)-3-oxopropyl]-(2-hydroxy-16-methylheptadecyl)amino]propyl-methylamino]propylamino]propanoyl 2-hexyldecanoate (CID 175345331) is 3-[3-[3-[[3-(2-hexyldecanoyloxy)-3-oxopropyl]-(2-hydroxy-16-methylheptadecyl)amino]propyl-methylamino]propylamino]propanoyl 2-hexyldecanoate.

What is the SMILES notation for 3-[3-[3-[[3-(2-hexyldecanoyloxy)-3-oxopropyl]-(2-hydroxy-16-methylheptadecyl)amino]propyl-methylamino]propylamino]propanoyl 2-hexyldecanoate?

The canonical SMILES for 3-[3-[3-[[3-(2-hexyldecanoyloxy)-3-oxopropyl]-(2-hydroxy-16-methylheptadecyl)amino]propyl-methylamino]propylamino]propanoyl 2-hexyldecanoate is CCCCCCCCC(CCCCCC)C(=O)OC(=O)CCNCCCN(C)CCCN(CCC(=O)OC(=O)C(CCCCCC)CCCCCCCC)CC(O)CCCCCCCCCCCCCC(C)C.

What is the InChIKey of 3-[3-[3-[[3-(2-hexyldecanoyloxy)-3-oxopropyl]-(2-hydroxy-16-methylheptadecyl)amino]propyl-methylamino]propylamino]propanoyl 2-hexyldecanoate?

The InChIKey is FKWAGPRXBWXHSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H123N3O7/c1-8-12-16-20-30-36-44-57(42-34-18-14-10-3)62(70)72-60(68)47-50-64-49-39-51-65(7)52-40-53-66(55-59(67)46-38-32-28-26-24-22-23-25-27-29-33-41-56(5)6)54-48-61(69)73-63(71)58(43-35-19-15-11-4)45-37-31-21-17-13-9-2/h56-59,64,67H,8-55H2,1-7H3.

What are the key properties of 3-[3-[3-[[3-(2-hexyldecanoyloxy)-3-oxopropyl]-(2-hydroxy-16-methylheptadecyl)amino]propyl-methylamino]propylamino]propanoyl 2-hexyldecanoate?

3-[3-[3-[[3-(2-hexyldecanoyloxy)-3-oxopropyl]-(2-hydroxy-16-methylheptadecyl)amino]propyl-methylamino]propylamino]propanoyl 2-hexyldecanoate has a molecular weight of 1034.69 g/mol, XLogP of 16.27, 56 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-[[3-(2-hexyldecanoyloxy)-3-oxopropyl]-(2-hydroxy-16-methylheptadecyl)amino]propyl-methylamino]propylamino]propanoyl 2-hexyldecanoate is sourced from PubChem (CID 175345331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).