4,8-diamino-2-[4-[[4,6-bis(butylamino)-1,3,5-triazin-2-yl]oxy]phenyl]-1,5-dihydroxyanthracene-9,10-dione

C31H33N7O5 — CID 143593669

About 4,8-diamino-2-[4-[[4,6-bis(butylamino)-1,3,5-triazin-2-yl]oxy]phenyl]-1,5-dihydroxyanthracene-9,10-dione

4,8-diamino-2-[4-[[4,6-bis(butylamino)-1,3,5-triazin-2-yl]oxy]phenyl]-1,5-dihydroxyanthracene-9,10-dione (PubChem CID 143593669) has the molecular formula C31H33N7O5 and a molecular weight of 583.65 g/mol. Its IUPAC name is 4,8-diamino-2-[4-[[4,6-bis(butylamino)-1,3,5-triazin-2-yl]oxy]phenyl]-1,5-dihydroxyanthracene-9,10-dione.

Molecular Properties

• Compound Name: 4,8-diamino-2-[4-[[4,6-bis(butylamino)-1,3,5-triazin-2-yl]oxy]phenyl]-1,5-dihydroxyanthracene-9,10-dione
• PubChem CID: 143593669
• Molecular Formula: C31H33N7O5
• Molecular Weight: 583.65 g/mol
• Exact Mass: 583.25
• IUPAC Name: 4,8-diamino-2-[4-[[4,6-bis(butylamino)-1,3,5-triazin-2-yl]oxy]phenyl]-1,5-dihydroxyanthracene-9,10-dione
• SMILES: CCCCNc1nc(NCCCC)nc(Oc2ccc(-c3cc(N)c4c(c3O)C(=O)c3c(N)ccc(O)c3C4=O)cc2)n1
• InChI: InChI=1S/C31H33N7O5/c1-3-5-13-34-29-36-30(35-14-6-4-2)38-31(37-29)43-17-9-7-16(8-10-17)18-15-20(33)23-25(26(18)40)28(42)22-19(32)11-12-21(39)24(22)27(23)41/h7-12,15,39-40H,3-6,13-14,32-33H2,1-2H3,(H2,34,35,36,37,38)
• InChIKey: PREPGIIVEAWLHW-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 198.60 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	583.65
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,8-diamino-2-[4-[[4,6-bis(butylamino)-1,3,5-triazin-2-yl]oxy]phenyl]-1,5-dihydroxyanthracene-9,10-dione?

The IUPAC name of 4,8-diamino-2-[4-[[4,6-bis(butylamino)-1,3,5-triazin-2-yl]oxy]phenyl]-1,5-dihydroxyanthracene-9,10-dione (CID 143593669) is 4,8-diamino-2-[4-[[4,6-bis(butylamino)-1,3,5-triazin-2-yl]oxy]phenyl]-1,5-dihydroxyanthracene-9,10-dione.

What is the SMILES notation for 4,8-diamino-2-[4-[[4,6-bis(butylamino)-1,3,5-triazin-2-yl]oxy]phenyl]-1,5-dihydroxyanthracene-9,10-dione?

The canonical SMILES for 4,8-diamino-2-[4-[[4,6-bis(butylamino)-1,3,5-triazin-2-yl]oxy]phenyl]-1,5-dihydroxyanthracene-9,10-dione is CCCCNc1nc(NCCCC)nc(Oc2ccc(-c3cc(N)c4c(c3O)C(=O)c3c(N)ccc(O)c3C4=O)cc2)n1.

What is the InChIKey of 4,8-diamino-2-[4-[[4,6-bis(butylamino)-1,3,5-triazin-2-yl]oxy]phenyl]-1,5-dihydroxyanthracene-9,10-dione?

The InChIKey is PREPGIIVEAWLHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N7O5/c1-3-5-13-34-29-36-30(35-14-6-4-2)38-31(37-29)43-17-9-7-16(8-10-17)18-15-20(33)23-25(26(18)40)28(42)22-19(32)11-12-21(39)24(22)27(23)41/h7-12,15,39-40H,3-6,13-14,32-33H2,1-2H3,(H2,34,35,36,37,38).

What are the key properties of 4,8-diamino-2-[4-[[4,6-bis(butylamino)-1,3,5-triazin-2-yl]oxy]phenyl]-1,5-dihydroxyanthracene-9,10-dione?

4,8-diamino-2-[4-[[4,6-bis(butylamino)-1,3,5-triazin-2-yl]oxy]phenyl]-1,5-dihydroxyanthracene-9,10-dione has a molecular weight of 583.65 g/mol, XLogP of 5.11, 11 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4,8-diamino-2-[4-[[4,6-bis(butylamino)-1,3,5-triazin-2-yl]oxy]phenyl]-1,5-dihydroxyanthracene-9,10-dione is sourced from PubChem (CID 143593669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).