3-[3-[3-(butylamino)propyl-methylamino]propylamino]-4-[3-[3-[[2-[3-[3-(butylamino)propyl-methylamino]propylamino]-3,4-dioxocyclobuten-1-yl]amino]propyl-methylamino]propylamino]cyclobut-3-ene-1,2-dione

C37H69N9O4 — CID 166475063

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

3-[3-[3-(butylamino)propyl-methylamino]propylamino]-4-[3-[3-[[2-[3-[3-(butylamino)propyl-methylamino]propylamino]-3,4-dioxocyclobuten-1-yl]amino]propyl-methylamino]propylamino]cyclobut-3-ene-1,2-dione (PubChem CID 166475063) has the molecular formula C37H69N9O4 and a molecular weight of 704.02 g/mol. Its IUPAC name is 3-[3-[3-(butylamino)propyl-methylamino]propylamino]-4-[3-[3-[[2-[3-[3-(butylamino)propyl-methylamino]propylamino]-3,4-dioxocyclobuten-1-yl]amino]propyl-methylamino]propylamino]cyclobut-3-ene-1,2-dione.

Molecular Properties

• Compound Name: 3-[3-[3-(butylamino)propyl-methylamino]propylamino]-4-[3-[3-[[2-[3-[3-(butylamino)propyl-methylamino]propylamino]-3,4-dioxocyclobuten-1-yl]amino]propyl-methylamino]propylamino]cyclobut-3-ene-1,2-dione
• PubChem CID: 166475063
• Molecular Formula: C37H69N9O4
• Molecular Weight: 704.02 g/mol
• Exact Mass: 703.55
• IUPAC Name: 3-[3-[3-(butylamino)propyl-methylamino]propylamino]-4-[3-[3-[[2-[3-[3-(butylamino)propyl-methylamino]propylamino]-3,4-dioxocyclobuten-1-yl]amino]propyl-methylamino]propylamino]cyclobut-3-ene-1,2-dione
• SMILES: CCCCNCCCN(C)CCCNc1c(NCCCN(C)CCCNc2c(NCCCN(C)CCCNCCCC)c(=O)c2=O)c(=O)c1=O
• InChI: InChI=1S/C37H69N9O4/c1-6-8-16-38-18-10-24-44(3)26-12-20-40-30-32(36(49)34(30)47)42-22-14-28-46(5)29-15-23-43-33-31(35(48)37(33)50)41-21-13-27-45(4)25-11-19-39-17-9-7-2/h38-43H,6-29H2,1-5H3
• InChIKey: VZXRUUDFXZQWFT-UHFFFAOYSA-N
• XLogP: 2.14
• TPSA: 150.18 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 34
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	704.02
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

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

The IUPAC name of 3-[3-[3-(butylamino)propyl-methylamino]propylamino]-4-[3-[3-[[2-[3-[3-(butylamino)propyl-methylamino]propylamino]-3,4-dioxocyclobuten-1-yl]amino]propyl-methylamino]propylamino]cyclobut-3-ene-1,2-dione (CID 166475063) is 3-[3-[3-(butylamino)propyl-methylamino]propylamino]-4-[3-[3-[[2-[3-[3-(butylamino)propyl-methylamino]propylamino]-3,4-dioxocyclobuten-1-yl]amino]propyl-methylamino]propylamino]cyclobut-3-ene-1,2-dione.

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

The canonical SMILES for 3-[3-[3-(butylamino)propyl-methylamino]propylamino]-4-[3-[3-[[2-[3-[3-(butylamino)propyl-methylamino]propylamino]-3,4-dioxocyclobuten-1-yl]amino]propyl-methylamino]propylamino]cyclobut-3-ene-1,2-dione is CCCCNCCCN(C)CCCNc1c(NCCCN(C)CCCNc2c(NCCCN(C)CCCNCCCC)c(=O)c2=O)c(=O)c1=O.

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

The InChIKey is VZXRUUDFXZQWFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H69N9O4/c1-6-8-16-38-18-10-24-44(3)26-12-20-40-30-32(36(49)34(30)47)42-22-14-28-46(5)29-15-23-43-33-31(35(48)37(33)50)41-21-13-27-45(4)25-11-19-39-17-9-7-2/h38-43H,6-29H2,1-5H3.

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

3-[3-[3-(butylamino)propyl-methylamino]propylamino]-4-[3-[3-[[2-[3-[3-(butylamino)propyl-methylamino]propylamino]-3,4-dioxocyclobuten-1-yl]amino]propyl-methylamino]propylamino]cyclobut-3-ene-1,2-dione has a molecular weight of 704.02 g/mol, XLogP of 2.14, 34 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-(butylamino)propyl-methylamino]propylamino]-4-[3-[3-[[2-[3-[3-(butylamino)propyl-methylamino]propylamino]-3,4-dioxocyclobuten-1-yl]amino]propyl-methylamino]propylamino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 166475063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).