1-amino-2-[4-(2-methyl-4-methylidenehexan-2-yl)phenoxy]-4-(2,4,6-trimethylanilino)anthracene-9,10-dione;sulfur trioxide

C37H38N2O6S — CID 160611745

About 1-amino-2-[4-(2-methyl-4-methylidenehexan-2-yl)phenoxy]-4-(2,4,6-trimethylanilino)anthracene-9,10-dione;sulfur trioxide

1-amino-2-[4-(2-methyl-4-methylidenehexan-2-yl)phenoxy]-4-(2,4,6-trimethylanilino)anthracene-9,10-dione;sulfur trioxide (PubChem CID 160611745) has the molecular formula C37H38N2O6S and a molecular weight of 638.79 g/mol. Its IUPAC name is 1-amino-2-[4-(2-methyl-4-methylidenehexan-2-yl)phenoxy]-4-(2,4,6-trimethylanilino)anthracene-9,10-dione;sulfur trioxide.

Molecular Properties

• Compound Name: 1-amino-2-[4-(2-methyl-4-methylidenehexan-2-yl)phenoxy]-4-(2,4,6-trimethylanilino)anthracene-9,10-dione;sulfur trioxide
• PubChem CID: 160611745
• Molecular Formula: C37H38N2O6S
• Molecular Weight: 638.79 g/mol
• Exact Mass: 638.25
• IUPAC Name: 1-amino-2-[4-(2-methyl-4-methylidenehexan-2-yl)phenoxy]-4-(2,4,6-trimethylanilino)anthracene-9,10-dione;sulfur trioxide
• SMILES: C=C(CC)CC(C)(C)c1ccc(Oc2cc(Nc3c(C)cc(C)cc3C)c3c(c2N)C(=O)c2ccccc2C3=O)cc1.O=S(=O)=O
• InChI: InChI=1S/C37H38N2O3.O3S/c1-8-21(2)20-37(6,7)25-13-15-26(16-14-25)42-30-19-29(39-34-23(4)17-22(3)18-24(34)5)31-32(33(30)38)36(41)28-12-10-9-11-27(28)35(31)40;1-4(2)3/h9-19,39H,2,8,20,38H2,1,3-7H3
• InChIKey: RFOQTJAQFFDGOO-UHFFFAOYSA-N
• XLogP: 8.14
• TPSA: 132.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.79
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-[4-(2-methyl-4-methylidenehexan-2-yl)phenoxy]-4-(2,4,6-trimethylanilino)anthracene-9,10-dione;sulfur trioxide?

The IUPAC name of 1-amino-2-[4-(2-methyl-4-methylidenehexan-2-yl)phenoxy]-4-(2,4,6-trimethylanilino)anthracene-9,10-dione;sulfur trioxide (CID 160611745) is 1-amino-2-[4-(2-methyl-4-methylidenehexan-2-yl)phenoxy]-4-(2,4,6-trimethylanilino)anthracene-9,10-dione;sulfur trioxide.

What is the SMILES notation for 1-amino-2-[4-(2-methyl-4-methylidenehexan-2-yl)phenoxy]-4-(2,4,6-trimethylanilino)anthracene-9,10-dione;sulfur trioxide?

The canonical SMILES for 1-amino-2-[4-(2-methyl-4-methylidenehexan-2-yl)phenoxy]-4-(2,4,6-trimethylanilino)anthracene-9,10-dione;sulfur trioxide is C=C(CC)CC(C)(C)c1ccc(Oc2cc(Nc3c(C)cc(C)cc3C)c3c(c2N)C(=O)c2ccccc2C3=O)cc1.O=S(=O)=O.

What is the InChIKey of 1-amino-2-[4-(2-methyl-4-methylidenehexan-2-yl)phenoxy]-4-(2,4,6-trimethylanilino)anthracene-9,10-dione;sulfur trioxide?

The InChIKey is RFOQTJAQFFDGOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38N2O3.O3S/c1-8-21(2)20-37(6,7)25-13-15-26(16-14-25)42-30-19-29(39-34-23(4)17-22(3)18-24(34)5)31-32(33(30)38)36(41)28-12-10-9-11-27(28)35(31)40;1-4(2)3/h9-19,39H,2,8,20,38H2,1,3-7H3;.

What are the key properties of 1-amino-2-[4-(2-methyl-4-methylidenehexan-2-yl)phenoxy]-4-(2,4,6-trimethylanilino)anthracene-9,10-dione;sulfur trioxide?

1-amino-2-[4-(2-methyl-4-methylidenehexan-2-yl)phenoxy]-4-(2,4,6-trimethylanilino)anthracene-9,10-dione;sulfur trioxide has a molecular weight of 638.79 g/mol, XLogP of 8.14, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-amino-2-[4-(2-methyl-4-methylidenehexan-2-yl)phenoxy]-4-(2,4,6-trimethylanilino)anthracene-9,10-dione;sulfur trioxide is sourced from PubChem (CID 160611745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).