3-[3-[hexadecyl(8-propylhexadecyl)amino]propylamino]-4-(2-methylpropyl)cyclobut-3-ene-1,2-dione

C46H88N2O2 — CID 176571001

About 3-[3-[hexadecyl(8-propylhexadecyl)amino]propylamino]-4-(2-methylpropyl)cyclobut-3-ene-1,2-dione

3-[3-[hexadecyl(8-propylhexadecyl)amino]propylamino]-4-(2-methylpropyl)cyclobut-3-ene-1,2-dione (PubChem CID 176571001) has the molecular formula C46H88N2O2 and a molecular weight of 701.22 g/mol. Its IUPAC name is 3-[3-[hexadecyl(8-propylhexadecyl)amino]propylamino]-4-(2-methylpropyl)cyclobut-3-ene-1,2-dione.

Molecular Properties

• Compound Name: 3-[3-[hexadecyl(8-propylhexadecyl)amino]propylamino]-4-(2-methylpropyl)cyclobut-3-ene-1,2-dione
• PubChem CID: 176571001
• Molecular Formula: C46H88N2O2
• Molecular Weight: 701.22 g/mol
• Exact Mass: 700.68
• IUPAC Name: 3-[3-[hexadecyl(8-propylhexadecyl)amino]propylamino]-4-(2-methylpropyl)cyclobut-3-ene-1,2-dione
• SMILES: CCCCCCCCCCCCCCCCN(CCCCCCCC(CCC)CCCCCCCC)CCCNc1c(CC(C)C)c(=O)c1=O
• InChI: InChI=1S/C46H88N2O2/c1-6-9-11-13-15-16-17-18-19-20-21-22-26-30-37-48(39-32-36-47-44-43(40-41(4)5)45(49)46(44)50)38-31-27-23-25-29-35-42(33-8-3)34-28-24-14-12-10-7-2/h41-42,47H,6-40H2,1-5H3
• InChIKey: YOEQZXXCBFNRJJ-UHFFFAOYSA-N
• XLogP: 13.57
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 39
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.22
LogP ≤ 5	13.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-[hexadecyl(8-propylhexadecyl)amino]propylamino]-4-(2-methylpropyl)cyclobut-3-ene-1,2-dione?

The IUPAC name of 3-[3-[hexadecyl(8-propylhexadecyl)amino]propylamino]-4-(2-methylpropyl)cyclobut-3-ene-1,2-dione (CID 176571001) is 3-[3-[hexadecyl(8-propylhexadecyl)amino]propylamino]-4-(2-methylpropyl)cyclobut-3-ene-1,2-dione.

What is the SMILES notation for 3-[3-[hexadecyl(8-propylhexadecyl)amino]propylamino]-4-(2-methylpropyl)cyclobut-3-ene-1,2-dione?

The canonical SMILES for 3-[3-[hexadecyl(8-propylhexadecyl)amino]propylamino]-4-(2-methylpropyl)cyclobut-3-ene-1,2-dione is CCCCCCCCCCCCCCCCN(CCCCCCCC(CCC)CCCCCCCC)CCCNc1c(CC(C)C)c(=O)c1=O.

What is the InChIKey of 3-[3-[hexadecyl(8-propylhexadecyl)amino]propylamino]-4-(2-methylpropyl)cyclobut-3-ene-1,2-dione?

The InChIKey is YOEQZXXCBFNRJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H88N2O2/c1-6-9-11-13-15-16-17-18-19-20-21-22-26-30-37-48(39-32-36-47-44-43(40-41(4)5)45(49)46(44)50)38-31-27-23-25-29-35-42(33-8-3)34-28-24-14-12-10-7-2/h41-42,47H,6-40H2,1-5H3.

What are the key properties of 3-[3-[hexadecyl(8-propylhexadecyl)amino]propylamino]-4-(2-methylpropyl)cyclobut-3-ene-1,2-dione?

3-[3-[hexadecyl(8-propylhexadecyl)amino]propylamino]-4-(2-methylpropyl)cyclobut-3-ene-1,2-dione has a molecular weight of 701.22 g/mol, XLogP of 13.57, 39 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[hexadecyl(8-propylhexadecyl)amino]propylamino]-4-(2-methylpropyl)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 176571001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).