2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(4-hydroxy-3,5-dimethylphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

C33H30N4O9 — CID 5051736

About 2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(4-hydroxy-3,5-dimethylphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(4-hydroxy-3,5-dimethylphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 5051736) has the molecular formula C33H30N4O9 and a molecular weight of 626.62 g/mol. Its IUPAC name is 2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(4-hydroxy-3,5-dimethylphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

• Compound Name: 2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(4-hydroxy-3,5-dimethylphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 5051736
• Molecular Formula: C33H30N4O9
• Molecular Weight: 626.62 g/mol
• Exact Mass: 626.20
• IUPAC Name: 2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(4-hydroxy-3,5-dimethylphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: CC1=CC(=O)C2=C(C1=O)C(c1cc(C)c(O)c(C)c1)C1=CCC3C(=O)N(c4cc([N+](=O)[O-])c(N(C)C)c([N+](=O)[O-])c4)C(=O)C3C1C2
• InChI: InChI=1S/C33H30N4O9/c1-14-8-17(9-15(2)30(14)39)26-19-6-7-20-27(21(19)13-22-25(38)10-16(3)31(40)28(22)26)33(42)35(32(20)41)18-11-23(36(43)44)29(34(4)5)24(12-18)37(45)46/h6,8-12,20-21,26-27,39H,7,13H2,1-5H3
• InChIKey: VLSRYGGBIZTYQK-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 181.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.62
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(4-hydroxy-3,5-dimethylphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The IUPAC name of 2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(4-hydroxy-3,5-dimethylphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 5051736) is 2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(4-hydroxy-3,5-dimethylphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

What is the SMILES notation for 2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(4-hydroxy-3,5-dimethylphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The canonical SMILES for 2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(4-hydroxy-3,5-dimethylphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is CC1=CC(=O)C2=C(C1=O)C(c1cc(C)c(O)c(C)c1)C1=CCC3C(=O)N(c4cc([N+](=O)[O-])c(N(C)C)c([N+](=O)[O-])c4)C(=O)C3C1C2.

What is the InChIKey of 2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(4-hydroxy-3,5-dimethylphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The InChIKey is VLSRYGGBIZTYQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N4O9/c1-14-8-17(9-15(2)30(14)39)26-19-6-7-20-27(21(19)13-22-25(38)10-16(3)31(40)28(22)26)33(42)35(32(20)41)18-11-23(36(43)44)29(34(4)5)24(12-18)37(45)46/h6,8-12,20-21,26-27,39H,7,13H2,1-5H3.

What are the key properties of 2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(4-hydroxy-3,5-dimethylphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(4-hydroxy-3,5-dimethylphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 626.62 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(4-hydroxy-3,5-dimethylphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 5051736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).