3-[3-[8-heptadecan-9-yloxynon-8-enyl(8-undecan-3-yloxynon-8-enyl)amino]propylamino]-4-methylcyclobut-3-ene-1,2-dione

C54H100N2O4 — CID 174360583

About 3-[3-[8-heptadecan-9-yloxynon-8-enyl(8-undecan-3-yloxynon-8-enyl)amino]propylamino]-4-methylcyclobut-3-ene-1,2-dione

3-[3-[8-heptadecan-9-yloxynon-8-enyl(8-undecan-3-yloxynon-8-enyl)amino]propylamino]-4-methylcyclobut-3-ene-1,2-dione (PubChem CID 174360583) has the molecular formula C54H100N2O4 and a molecular weight of 841.40 g/mol. Its IUPAC name is 3-[3-[8-heptadecan-9-yloxynon-8-enyl(8-undecan-3-yloxynon-8-enyl)amino]propylamino]-4-methylcyclobut-3-ene-1,2-dione.

Molecular Properties

• Compound Name: 3-[3-[8-heptadecan-9-yloxynon-8-enyl(8-undecan-3-yloxynon-8-enyl)amino]propylamino]-4-methylcyclobut-3-ene-1,2-dione
• PubChem CID: 174360583
• Molecular Formula: C54H100N2O4
• Molecular Weight: 841.40 g/mol
• Exact Mass: 840.77
• IUPAC Name: 3-[3-[8-heptadecan-9-yloxynon-8-enyl(8-undecan-3-yloxynon-8-enyl)amino]propylamino]-4-methylcyclobut-3-ene-1,2-dione
• SMILES: C=C(CCCCCCCN(CCCCCCCC(=C)OC(CCCCCCCC)CCCCCCCC)CCCNc1c(C)c(=O)c1=O)OC(CC)CCCCCCCC
• InChI: InChI=1S/C54H100N2O4/c1-8-12-15-18-25-32-40-50(11-4)59-47(5)38-30-23-21-28-35-44-56(46-37-43-55-52-49(7)53(57)54(52)58)45-36-29-22-24-31-39-48(6)60-51(41-33-26-19-16-13-9-2)42-34-27-20-17-14-10-3/h50-51,55H,5-6,8-46H2,1-4,7H3
• InChIKey: WAFIMONEGIULLX-UHFFFAOYSA-N
• XLogP: 15.84
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 47
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.40
LogP ≤ 5	15.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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-[8-heptadecan-9-yloxynon-8-enyl(8-undecan-3-yloxynon-8-enyl)amino]propylamino]-4-methylcyclobut-3-ene-1,2-dione?

The IUPAC name of 3-[3-[8-heptadecan-9-yloxynon-8-enyl(8-undecan-3-yloxynon-8-enyl)amino]propylamino]-4-methylcyclobut-3-ene-1,2-dione (CID 174360583) is 3-[3-[8-heptadecan-9-yloxynon-8-enyl(8-undecan-3-yloxynon-8-enyl)amino]propylamino]-4-methylcyclobut-3-ene-1,2-dione.

What is the SMILES notation for 3-[3-[8-heptadecan-9-yloxynon-8-enyl(8-undecan-3-yloxynon-8-enyl)amino]propylamino]-4-methylcyclobut-3-ene-1,2-dione?

The canonical SMILES for 3-[3-[8-heptadecan-9-yloxynon-8-enyl(8-undecan-3-yloxynon-8-enyl)amino]propylamino]-4-methylcyclobut-3-ene-1,2-dione is C=C(CCCCCCCN(CCCCCCCC(=C)OC(CCCCCCCC)CCCCCCCC)CCCNc1c(C)c(=O)c1=O)OC(CC)CCCCCCCC.

What is the InChIKey of 3-[3-[8-heptadecan-9-yloxynon-8-enyl(8-undecan-3-yloxynon-8-enyl)amino]propylamino]-4-methylcyclobut-3-ene-1,2-dione?

The InChIKey is WAFIMONEGIULLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H100N2O4/c1-8-12-15-18-25-32-40-50(11-4)59-47(5)38-30-23-21-28-35-44-56(46-37-43-55-52-49(7)53(57)54(52)58)45-36-29-22-24-31-39-48(6)60-51(41-33-26-19-16-13-9-2)42-34-27-20-17-14-10-3/h50-51,55H,5-6,8-46H2,1-4,7H3.

What are the key properties of 3-[3-[8-heptadecan-9-yloxynon-8-enyl(8-undecan-3-yloxynon-8-enyl)amino]propylamino]-4-methylcyclobut-3-ene-1,2-dione?

3-[3-[8-heptadecan-9-yloxynon-8-enyl(8-undecan-3-yloxynon-8-enyl)amino]propylamino]-4-methylcyclobut-3-ene-1,2-dione has a molecular weight of 841.40 g/mol, XLogP of 15.84, 47 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[8-heptadecan-9-yloxynon-8-enyl(8-undecan-3-yloxynon-8-enyl)amino]propylamino]-4-methylcyclobut-3-ene-1,2-dione is sourced from PubChem (CID 174360583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).