3-[3-[3-[[2-[[2-hydroxy-3-[tetradecyl-[4-(tetradecylamino)butyl]amino]propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]propyl-methylamino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione

C51H95N7O5 — CID 176805296

About 3-[3-[3-[[2-[[2-hydroxy-3-[tetradecyl-[4-(tetradecylamino)butyl]amino]propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]propyl-methylamino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione

3-[3-[3-[[2-[[2-hydroxy-3-[tetradecyl-[4-(tetradecylamino)butyl]amino]propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]propyl-methylamino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione (PubChem CID 176805296) has the molecular formula C51H95N7O5 and a molecular weight of 886.36 g/mol. Its IUPAC name is 3-[3-[3-[[2-[[2-hydroxy-3-[tetradecyl-[4-(tetradecylamino)butyl]amino]propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]propyl-methylamino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

• Compound Name: 3-[3-[3-[[2-[[2-hydroxy-3-[tetradecyl-[4-(tetradecylamino)butyl]amino]propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]propyl-methylamino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione
• PubChem CID: 176805296
• Molecular Formula: C51H95N7O5
• Molecular Weight: 886.36 g/mol
• Exact Mass: 885.74
• IUPAC Name: 3-[3-[3-[[2-[[2-hydroxy-3-[tetradecyl-[4-(tetradecylamino)butyl]amino]propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]propyl-methylamino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione
• SMILES: CCCCCCCCCCCCCCNCCCCN(CCCCCCCCCCCCCC)CC(O)CNc1c(NCCCN(C)CCCNc2c(NC)c(=O)c2=O)c(=O)c1=O
• InChI: InChI=1S/C51H95N7O5/c1-5-7-9-11-13-15-17-19-21-23-25-27-33-53-34-28-30-40-58(39-29-26-24-22-20-18-16-14-12-10-8-6-2)42-43(59)41-56-47-46(50(62)51(47)63)55-36-32-38-57(4)37-31-35-54-45-44(52-3)48(60)49(45)61/h43,52-56,59H,5-42H2,1-4H3
• InChIKey: SXKDLSTWDHGVQF-UHFFFAOYSA-N
• XLogP: 9.00
• TPSA: 155.14 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 47
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	886.36
LogP ≤ 5	9.00
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

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-[[2-[[2-hydroxy-3-[tetradecyl-[4-(tetradecylamino)butyl]amino]propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]propyl-methylamino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione?

The IUPAC name of 3-[3-[3-[[2-[[2-hydroxy-3-[tetradecyl-[4-(tetradecylamino)butyl]amino]propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]propyl-methylamino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione (CID 176805296) is 3-[3-[3-[[2-[[2-hydroxy-3-[tetradecyl-[4-(tetradecylamino)butyl]amino]propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]propyl-methylamino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione.

What is the SMILES notation for 3-[3-[3-[[2-[[2-hydroxy-3-[tetradecyl-[4-(tetradecylamino)butyl]amino]propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]propyl-methylamino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione?

The canonical SMILES for 3-[3-[3-[[2-[[2-hydroxy-3-[tetradecyl-[4-(tetradecylamino)butyl]amino]propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]propyl-methylamino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione is CCCCCCCCCCCCCCNCCCCN(CCCCCCCCCCCCCC)CC(O)CNc1c(NCCCN(C)CCCNc2c(NC)c(=O)c2=O)c(=O)c1=O.

What is the InChIKey of 3-[3-[3-[[2-[[2-hydroxy-3-[tetradecyl-[4-(tetradecylamino)butyl]amino]propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]propyl-methylamino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione?

The InChIKey is SXKDLSTWDHGVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H95N7O5/c1-5-7-9-11-13-15-17-19-21-23-25-27-33-53-34-28-30-40-58(39-29-26-24-22-20-18-16-14-12-10-8-6-2)42-43(59)41-56-47-46(50(62)51(47)63)55-36-32-38-57(4)37-31-35-54-45-44(52-3)48(60)49(45)61/h43,52-56,59H,5-42H2,1-4H3.

What are the key properties of 3-[3-[3-[[2-[[2-hydroxy-3-[tetradecyl-[4-(tetradecylamino)butyl]amino]propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]propyl-methylamino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione?

3-[3-[3-[[2-[[2-hydroxy-3-[tetradecyl-[4-(tetradecylamino)butyl]amino]propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]propyl-methylamino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 886.36 g/mol, XLogP of 9.00, 47 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-[[2-[[2-hydroxy-3-[tetradecyl-[4-(tetradecylamino)butyl]amino]propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]propyl-methylamino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 176805296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).