2-ethylhexyl 4-[[4-[4-(2-ethylhexoxycarbonyl)anilino]-6-[4-(nitrosomethyl)anilino]-1,3,5-triazin-2-yl]amino]benzoate;2-methylpropane

C44H61N7O5 — CID 159737480

About 2-ethylhexyl 4-[[4-[4-(2-ethylhexoxycarbonyl)anilino]-6-[4-(nitrosomethyl)anilino]-1,3,5-triazin-2-yl]amino]benzoate;2-methylpropane

2-ethylhexyl 4-[[4-[4-(2-ethylhexoxycarbonyl)anilino]-6-[4-(nitrosomethyl)anilino]-1,3,5-triazin-2-yl]amino]benzoate;2-methylpropane (PubChem CID 159737480) has the molecular formula C44H61N7O5 and a molecular weight of 768.02 g/mol. Its IUPAC name is 2-ethylhexyl 4-[[4-[4-(2-ethylhexoxycarbonyl)anilino]-6-[4-(nitrosomethyl)anilino]-1,3,5-triazin-2-yl]amino]benzoate;2-methylpropane.

Molecular Properties

• Compound Name: 2-ethylhexyl 4-[[4-[4-(2-ethylhexoxycarbonyl)anilino]-6-[4-(nitrosomethyl)anilino]-1,3,5-triazin-2-yl]amino]benzoate;2-methylpropane
• PubChem CID: 159737480
• Molecular Formula: C44H61N7O5
• Molecular Weight: 768.02 g/mol
• Exact Mass: 767.47
• IUPAC Name: 2-ethylhexyl 4-[[4-[4-(2-ethylhexoxycarbonyl)anilino]-6-[4-(nitrosomethyl)anilino]-1,3,5-triazin-2-yl]amino]benzoate;2-methylpropane
• SMILES: CC(C)C.CCCCC(CC)COC(=O)c1ccc(Nc2nc(Nc3ccc(CN=O)cc3)nc(Nc3ccc(C(=O)OCC(CC)CCCC)cc3)n2)cc1
• InChI: InChI=1S/C40H51N7O5.C4H10/c1-5-9-11-28(7-3)26-51-36(48)31-15-21-34(22-16-31)43-39-45-38(42-33-19-13-30(14-20-33)25-41-50)46-40(47-39)44-35-23-17-32(18-24-35)37(49)52-27-29(8-4)12-10-6-2;1-4(2)3/h13-24,28-29H,5-12,25-27H2,1-4H3,(H3,42,43,44,45,46,47);4H,1-3H3
• InChIKey: NCADUYSWNWIGHI-UHFFFAOYSA-N
• XLogP: 11.78
• TPSA: 156.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	768.02
LogP ≤ 5	11.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 4-[[4-[4-(2-ethylhexoxycarbonyl)anilino]-6-[4-(nitrosomethyl)anilino]-1,3,5-triazin-2-yl]amino]benzoate;2-methylpropane?

The IUPAC name of 2-ethylhexyl 4-[[4-[4-(2-ethylhexoxycarbonyl)anilino]-6-[4-(nitrosomethyl)anilino]-1,3,5-triazin-2-yl]amino]benzoate;2-methylpropane (CID 159737480) is 2-ethylhexyl 4-[[4-[4-(2-ethylhexoxycarbonyl)anilino]-6-[4-(nitrosomethyl)anilino]-1,3,5-triazin-2-yl]amino]benzoate;2-methylpropane.

What is the SMILES notation for 2-ethylhexyl 4-[[4-[4-(2-ethylhexoxycarbonyl)anilino]-6-[4-(nitrosomethyl)anilino]-1,3,5-triazin-2-yl]amino]benzoate;2-methylpropane?

The canonical SMILES for 2-ethylhexyl 4-[[4-[4-(2-ethylhexoxycarbonyl)anilino]-6-[4-(nitrosomethyl)anilino]-1,3,5-triazin-2-yl]amino]benzoate;2-methylpropane is CC(C)C.CCCCC(CC)COC(=O)c1ccc(Nc2nc(Nc3ccc(CN=O)cc3)nc(Nc3ccc(C(=O)OCC(CC)CCCC)cc3)n2)cc1.

What is the InChIKey of 2-ethylhexyl 4-[[4-[4-(2-ethylhexoxycarbonyl)anilino]-6-[4-(nitrosomethyl)anilino]-1,3,5-triazin-2-yl]amino]benzoate;2-methylpropane?

The InChIKey is NCADUYSWNWIGHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H51N7O5.C4H10/c1-5-9-11-28(7-3)26-51-36(48)31-15-21-34(22-16-31)43-39-45-38(42-33-19-13-30(14-20-33)25-41-50)46-40(47-39)44-35-23-17-32(18-24-35)37(49)52-27-29(8-4)12-10-6-2;1-4(2)3/h13-24,28-29H,5-12,25-27H2,1-4H3,(H3,42,43,44,45,46,47);4H,1-3H3.

What are the key properties of 2-ethylhexyl 4-[[4-[4-(2-ethylhexoxycarbonyl)anilino]-6-[4-(nitrosomethyl)anilino]-1,3,5-triazin-2-yl]amino]benzoate;2-methylpropane?

2-ethylhexyl 4-[[4-[4-(2-ethylhexoxycarbonyl)anilino]-6-[4-(nitrosomethyl)anilino]-1,3,5-triazin-2-yl]amino]benzoate;2-methylpropane has a molecular weight of 768.02 g/mol, XLogP of 11.78, 22 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethylhexyl 4-[[4-[4-(2-ethylhexoxycarbonyl)anilino]-6-[4-(nitrosomethyl)anilino]-1,3,5-triazin-2-yl]amino]benzoate;2-methylpropane is sourced from PubChem (CID 159737480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).