3-[3-[3-(4-ethyldecoxy)propyl-(8-octylhexadecyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione

C47H91N3O3 — CID 170755307

About 3-[3-[3-(4-ethyldecoxy)propyl-(8-octylhexadecyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione

3-[3-[3-(4-ethyldecoxy)propyl-(8-octylhexadecyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione (PubChem CID 170755307) has the molecular formula C47H91N3O3 and a molecular weight of 746.26 g/mol. Its IUPAC name is 3-[3-[3-(4-ethyldecoxy)propyl-(8-octylhexadecyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

• Compound Name: 3-[3-[3-(4-ethyldecoxy)propyl-(8-octylhexadecyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione
• PubChem CID: 170755307
• Molecular Formula: C47H91N3O3
• Molecular Weight: 746.26 g/mol
• Exact Mass: 745.71
• IUPAC Name: 3-[3-[3-(4-ethyldecoxy)propyl-(8-octylhexadecyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione
• SMILES: CCCCCCCCC(CCCCCCCC)CCCCCCCN(CCCNc1c(NC)c(=O)c1=O)CCCOCCCC(CC)CCCCCC
• InChI: InChI=1S/C47H91N3O3/c1-6-10-13-16-19-24-32-43(33-25-20-17-14-11-7-2)34-26-21-18-22-27-37-50(38-29-36-49-45-44(48-5)46(51)47(45)52)39-30-41-53-40-28-35-42(9-4)31-23-15-12-8-3/h42-43,48-49H,6-41H2,1-5H3
• InChIKey: VGSSJGCTTADBKC-UHFFFAOYSA-N
• XLogP: 13.07
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 42
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.26
LogP ≤ 5	13.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(4-ethyldecoxy)propyl-(8-octylhexadecyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione?

The IUPAC name of 3-[3-[3-(4-ethyldecoxy)propyl-(8-octylhexadecyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione (CID 170755307) is 3-[3-[3-(4-ethyldecoxy)propyl-(8-octylhexadecyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione.

What is the SMILES notation for 3-[3-[3-(4-ethyldecoxy)propyl-(8-octylhexadecyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione?

The canonical SMILES for 3-[3-[3-(4-ethyldecoxy)propyl-(8-octylhexadecyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione is CCCCCCCCC(CCCCCCCC)CCCCCCCN(CCCNc1c(NC)c(=O)c1=O)CCCOCCCC(CC)CCCCCC.

What is the InChIKey of 3-[3-[3-(4-ethyldecoxy)propyl-(8-octylhexadecyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione?

The InChIKey is VGSSJGCTTADBKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H91N3O3/c1-6-10-13-16-19-24-32-43(33-25-20-17-14-11-7-2)34-26-21-18-22-27-37-50(38-29-36-49-45-44(48-5)46(51)47(45)52)39-30-41-53-40-28-35-42(9-4)31-23-15-12-8-3/h42-43,48-49H,6-41H2,1-5H3.

What are the key properties of 3-[3-[3-(4-ethyldecoxy)propyl-(8-octylhexadecyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione?

3-[3-[3-(4-ethyldecoxy)propyl-(8-octylhexadecyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 746.26 g/mol, XLogP of 13.07, 42 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-(4-ethyldecoxy)propyl-(8-octylhexadecyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 170755307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).