3-[3-[4-(3-aminopropylamino)butylamino]propyl]-1-[2-[2,3-bis(octadec-9-enoxy)propyl-methylamino]ethyl]-1-methylurea

C54H110N6O3 — CID 123978156

About 3-[3-[4-(3-aminopropylamino)butylamino]propyl]-1-[2-[2,3-bis(octadec-9-enoxy)propyl-methylamino]ethyl]-1-methylurea

3-[3-[4-(3-aminopropylamino)butylamino]propyl]-1-[2-[2,3-bis(octadec-9-enoxy)propyl-methylamino]ethyl]-1-methylurea (PubChem CID 123978156) has the molecular formula C54H110N6O3 and a molecular weight of 891.51 g/mol. Its IUPAC name is 3-[3-[4-(3-aminopropylamino)butylamino]propyl]-1-[2-[2,3-bis(octadec-9-enoxy)propyl-methylamino]ethyl]-1-methylurea.

Molecular Properties

• Compound Name: 3-[3-[4-(3-aminopropylamino)butylamino]propyl]-1-[2-[2,3-bis(octadec-9-enoxy)propyl-methylamino]ethyl]-1-methylurea
• PubChem CID: 123978156
• Molecular Formula: C54H110N6O3
• Molecular Weight: 891.51 g/mol
• Exact Mass: 890.86
• IUPAC Name: 3-[3-[4-(3-aminopropylamino)butylamino]propyl]-1-[2-[2,3-bis(octadec-9-enoxy)propyl-methylamino]ethyl]-1-methylurea
• SMILES: CCCCCCCCC=CCCCCCCCCOCC(CN(C)CCN(C)C(=O)NCCCNCCCCNCCCN)OCCCCCCCCC=CCCCCCCCC
• InChI: InChI=1S/C54H110N6O3/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-49-62-52-53(63-50-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)51-59(3)47-48-60(4)54(61)58-46-40-45-57-43-36-35-42-56-44-39-41-55/h19-22,53,56-57H,5-18,23-52,55H2,1-4H3,(H,58,61)
• InChIKey: DHPDSOFMOIKIQM-UHFFFAOYSA-N
• XLogP: 12.73
• TPSA: 104.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 52
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	891.51
LogP ≤ 5	12.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(3-aminopropylamino)butylamino]propyl]-1-[2-[2,3-bis(octadec-9-enoxy)propyl-methylamino]ethyl]-1-methylurea?

The IUPAC name of 3-[3-[4-(3-aminopropylamino)butylamino]propyl]-1-[2-[2,3-bis(octadec-9-enoxy)propyl-methylamino]ethyl]-1-methylurea (CID 123978156) is 3-[3-[4-(3-aminopropylamino)butylamino]propyl]-1-[2-[2,3-bis(octadec-9-enoxy)propyl-methylamino]ethyl]-1-methylurea.

What is the SMILES notation for 3-[3-[4-(3-aminopropylamino)butylamino]propyl]-1-[2-[2,3-bis(octadec-9-enoxy)propyl-methylamino]ethyl]-1-methylurea?

The canonical SMILES for 3-[3-[4-(3-aminopropylamino)butylamino]propyl]-1-[2-[2,3-bis(octadec-9-enoxy)propyl-methylamino]ethyl]-1-methylurea is CCCCCCCCC=CCCCCCCCCOCC(CN(C)CCN(C)C(=O)NCCCNCCCCNCCCN)OCCCCCCCCC=CCCCCCCCC.

What is the InChIKey of 3-[3-[4-(3-aminopropylamino)butylamino]propyl]-1-[2-[2,3-bis(octadec-9-enoxy)propyl-methylamino]ethyl]-1-methylurea?

The InChIKey is DHPDSOFMOIKIQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H110N6O3/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-49-62-52-53(63-50-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)51-59(3)47-48-60(4)54(61)58-46-40-45-57-43-36-35-42-56-44-39-41-55/h19-22,53,56-57H,5-18,23-52,55H2,1-4H3,(H,58,61).

What are the key properties of 3-[3-[4-(3-aminopropylamino)butylamino]propyl]-1-[2-[2,3-bis(octadec-9-enoxy)propyl-methylamino]ethyl]-1-methylurea?

3-[3-[4-(3-aminopropylamino)butylamino]propyl]-1-[2-[2,3-bis(octadec-9-enoxy)propyl-methylamino]ethyl]-1-methylurea has a molecular weight of 891.51 g/mol, XLogP of 12.73, 52 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-(3-aminopropylamino)butylamino]propyl]-1-[2-[2,3-bis(octadec-9-enoxy)propyl-methylamino]ethyl]-1-methylurea is sourced from PubChem (CID 123978156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).