2-butylhexyl 8-[[8-imino-8-(3-pentyloctoxy)octyl]-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]octanoate

C47H88N4O5 — CID 174321512

About 2-butylhexyl 8-[[8-imino-8-(3-pentyloctoxy)octyl]-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]octanoate

2-butylhexyl 8-[[8-imino-8-(3-pentyloctoxy)octyl]-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]octanoate (PubChem CID 174321512) has the molecular formula C47H88N4O5 and a molecular weight of 789.24 g/mol. Its IUPAC name is 2-butylhexyl 8-[[8-imino-8-(3-pentyloctoxy)octyl]-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]octanoate.

Molecular Properties

• Compound Name: 2-butylhexyl 8-[[8-imino-8-(3-pentyloctoxy)octyl]-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]octanoate
• PubChem CID: 174321512
• Molecular Formula: C47H88N4O5
• Molecular Weight: 789.24 g/mol
• Exact Mass: 788.68
• IUPAC Name: 2-butylhexyl 8-[[8-imino-8-(3-pentyloctoxy)octyl]-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]octanoate
• SMILES: [H]/N=C(/CCCCCCCN(CCCCCCCC(=O)OCC(CCCC)CCCC)CCCNc1c(NC)c(=O)c1=O)OCCC(CCCCC)CCCCC
• InChI: InChI=1S/C47H88N4O5/c1-6-10-20-29-40(30-21-11-7-2)33-38-55-42(48)31-22-16-14-18-24-35-51(37-26-34-50-45-44(49-5)46(53)47(45)54)36-25-19-15-17-23-32-43(52)56-39-41(27-12-8-3)28-13-9-4/h40-41,48-50H,6-39H2,1-5H3/b48-42-
• InChIKey: XUIHKVKAZJSLKE-LIHZNPIGSA-N
• XLogP: 11.81
• TPSA: 120.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 41
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.24
LogP ≤ 5	11.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-butylhexyl 8-[[8-imino-8-(3-pentyloctoxy)octyl]-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]octanoate?

The IUPAC name of 2-butylhexyl 8-[[8-imino-8-(3-pentyloctoxy)octyl]-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]octanoate (CID 174321512) is 2-butylhexyl 8-[[8-imino-8-(3-pentyloctoxy)octyl]-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]octanoate.

What is the SMILES notation for 2-butylhexyl 8-[[8-imino-8-(3-pentyloctoxy)octyl]-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]octanoate?

The canonical SMILES for 2-butylhexyl 8-[[8-imino-8-(3-pentyloctoxy)octyl]-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]octanoate is [H]/N=C(/CCCCCCCN(CCCCCCCC(=O)OCC(CCCC)CCCC)CCCNc1c(NC)c(=O)c1=O)OCCC(CCCCC)CCCCC.

What is the InChIKey of 2-butylhexyl 8-[[8-imino-8-(3-pentyloctoxy)octyl]-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]octanoate?

The InChIKey is XUIHKVKAZJSLKE-LIHZNPIGSA-N. The full InChI is InChI=1S/C47H88N4O5/c1-6-10-20-29-40(30-21-11-7-2)33-38-55-42(48)31-22-16-14-18-24-35-51(37-26-34-50-45-44(49-5)46(53)47(45)54)36-25-19-15-17-23-32-43(52)56-39-41(27-12-8-3)28-13-9-4/h40-41,48-50H,6-39H2,1-5H3/b48-42-.

What are the key properties of 2-butylhexyl 8-[[8-imino-8-(3-pentyloctoxy)octyl]-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]octanoate?

2-butylhexyl 8-[[8-imino-8-(3-pentyloctoxy)octyl]-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]octanoate has a molecular weight of 789.24 g/mol, XLogP of 11.81, 41 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butylhexyl 8-[[8-imino-8-(3-pentyloctoxy)octyl]-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]octanoate is sourced from PubChem (CID 174321512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).