heptyl 6-[2-[1-[4-[3-[di(nonyl)amino]propyl]tridecanoyl]pyrrolidin-3-yl]ethyl-tetradecylamino]hexanoate

C67H133N3O3 — CID 168924638

About heptyl 6-[2-[1-[4-[3-[di(nonyl)amino]propyl]tridecanoyl]pyrrolidin-3-yl]ethyl-tetradecylamino]hexanoate

heptyl 6-[2-[1-[4-[3-[di(nonyl)amino]propyl]tridecanoyl]pyrrolidin-3-yl]ethyl-tetradecylamino]hexanoate (PubChem CID 168924638) has the molecular formula C67H133N3O3 and a molecular weight of 1028.82 g/mol. Its IUPAC name is heptyl 6-[2-[1-[4-[3-[di(nonyl)amino]propyl]tridecanoyl]pyrrolidin-3-yl]ethyl-tetradecylamino]hexanoate.

Molecular Properties

• Compound Name: heptyl 6-[2-[1-[4-[3-[di(nonyl)amino]propyl]tridecanoyl]pyrrolidin-3-yl]ethyl-tetradecylamino]hexanoate
• PubChem CID: 168924638
• Molecular Formula: C67H133N3O3
• Molecular Weight: 1028.82 g/mol
• Exact Mass: 1028.03
• IUPAC Name: heptyl 6-[2-[1-[4-[3-[di(nonyl)amino]propyl]tridecanoyl]pyrrolidin-3-yl]ethyl-tetradecylamino]hexanoate
• SMILES: CCCCCCCCCCCCCCN(CCCCCC(=O)OCCCCCCC)CCC1CCN(C(=O)CCC(CCCCCCCCC)CCCN(CCCCCCCCC)CCCCCCCCC)C1
• InChI: InChI=1S/C67H133N3O3/c1-6-11-16-21-25-26-27-28-29-33-37-44-57-69(58-45-39-41-50-67(72)73-62-46-38-20-15-10-5)60-53-65-54-61-70(63-65)66(71)52-51-64(48-40-34-30-22-17-12-7-2)49-47-59-68(55-42-35-31-23-18-13-8-3)56-43-36-32-24-19-14-9-4/h64-65H,6-63H2,1-5H3
• InChIKey: MXELCHHZTGOJER-UHFFFAOYSA-N
• XLogP: 20.42
• TPSA: 53.09 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 59
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1028.82
LogP ≤ 5	20.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of heptyl 6-[2-[1-[4-[3-[di(nonyl)amino]propyl]tridecanoyl]pyrrolidin-3-yl]ethyl-tetradecylamino]hexanoate?

The IUPAC name of heptyl 6-[2-[1-[4-[3-[di(nonyl)amino]propyl]tridecanoyl]pyrrolidin-3-yl]ethyl-tetradecylamino]hexanoate (CID 168924638) is heptyl 6-[2-[1-[4-[3-[di(nonyl)amino]propyl]tridecanoyl]pyrrolidin-3-yl]ethyl-tetradecylamino]hexanoate.

What is the SMILES notation for heptyl 6-[2-[1-[4-[3-[di(nonyl)amino]propyl]tridecanoyl]pyrrolidin-3-yl]ethyl-tetradecylamino]hexanoate?

The canonical SMILES for heptyl 6-[2-[1-[4-[3-[di(nonyl)amino]propyl]tridecanoyl]pyrrolidin-3-yl]ethyl-tetradecylamino]hexanoate is CCCCCCCCCCCCCCN(CCCCCC(=O)OCCCCCCC)CCC1CCN(C(=O)CCC(CCCCCCCCC)CCCN(CCCCCCCCC)CCCCCCCCC)C1.

What is the InChIKey of heptyl 6-[2-[1-[4-[3-[di(nonyl)amino]propyl]tridecanoyl]pyrrolidin-3-yl]ethyl-tetradecylamino]hexanoate?

The InChIKey is MXELCHHZTGOJER-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H133N3O3/c1-6-11-16-21-25-26-27-28-29-33-37-44-57-69(58-45-39-41-50-67(72)73-62-46-38-20-15-10-5)60-53-65-54-61-70(63-65)66(71)52-51-64(48-40-34-30-22-17-12-7-2)49-47-59-68(55-42-35-31-23-18-13-8-3)56-43-36-32-24-19-14-9-4/h64-65H,6-63H2,1-5H3.

What are the key properties of heptyl 6-[2-[1-[4-[3-[di(nonyl)amino]propyl]tridecanoyl]pyrrolidin-3-yl]ethyl-tetradecylamino]hexanoate?

heptyl 6-[2-[1-[4-[3-[di(nonyl)amino]propyl]tridecanoyl]pyrrolidin-3-yl]ethyl-tetradecylamino]hexanoate has a molecular weight of 1028.82 g/mol, XLogP of 20.42, 59 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for heptyl 6-[2-[1-[4-[3-[di(nonyl)amino]propyl]tridecanoyl]pyrrolidin-3-yl]ethyl-tetradecylamino]hexanoate is sourced from PubChem (CID 168924638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).