3',6'-bis(ethylamino)-2-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-2',7'-dimethylspiro[isoindole-3,9'-xanthene]-1-one

C34H34N4O3 — CID 177452130

About 3',6'-bis(ethylamino)-2-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-2',7'-dimethylspiro[isoindole-3,9'-xanthene]-1-one

3',6'-bis(ethylamino)-2-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-2',7'-dimethylspiro[isoindole-3,9'-xanthene]-1-one (PubChem CID 177452130) has the molecular formula C34H34N4O3 and a molecular weight of 546.67 g/mol. Its IUPAC name is 3',6'-bis(ethylamino)-2-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-2',7'-dimethylspiro[isoindole-3,9'-xanthene]-1-one.

Molecular Properties

• Compound Name: 3',6'-bis(ethylamino)-2-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-2',7'-dimethylspiro[isoindole-3,9'-xanthene]-1-one
• PubChem CID: 177452130
• Molecular Formula: C34H34N4O3
• Molecular Weight: 546.67 g/mol
• Exact Mass: 546.26
• IUPAC Name: 3',6'-bis(ethylamino)-2-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-2',7'-dimethylspiro[isoindole-3,9'-xanthene]-1-one
• SMILES: CCNc1cc2c(cc1C)C1(c3cc(C)c(NCC)cc3O2)c2ccccc2C(=O)N1/N=C(\C)c1ccc(O)cc1
• InChI: InChI=1S/C34H34N4O3/c1-6-35-29-18-31-27(16-20(29)3)34(28-17-21(4)30(36-7-2)19-32(28)41-31)26-11-9-8-10-25(26)33(40)38(34)37-22(5)23-12-14-24(39)15-13-23/h8-19,35-36,39H,6-7H2,1-5H3/b37-22+
• InChIKey: BWGJHZPDVZGGPB-SEBMTOOBSA-N
• XLogP: 7.15
• TPSA: 86.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.67
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3',6'-bis(ethylamino)-2-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-2',7'-dimethylspiro[isoindole-3,9'-xanthene]-1-one?

The IUPAC name of 3',6'-bis(ethylamino)-2-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-2',7'-dimethylspiro[isoindole-3,9'-xanthene]-1-one (CID 177452130) is 3',6'-bis(ethylamino)-2-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-2',7'-dimethylspiro[isoindole-3,9'-xanthene]-1-one.

What is the SMILES notation for 3',6'-bis(ethylamino)-2-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-2',7'-dimethylspiro[isoindole-3,9'-xanthene]-1-one?

The canonical SMILES for 3',6'-bis(ethylamino)-2-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-2',7'-dimethylspiro[isoindole-3,9'-xanthene]-1-one is CCNc1cc2c(cc1C)C1(c3cc(C)c(NCC)cc3O2)c2ccccc2C(=O)N1/N=C(\C)c1ccc(O)cc1.

What is the InChIKey of 3',6'-bis(ethylamino)-2-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-2',7'-dimethylspiro[isoindole-3,9'-xanthene]-1-one?

The InChIKey is BWGJHZPDVZGGPB-SEBMTOOBSA-N. The full InChI is InChI=1S/C34H34N4O3/c1-6-35-29-18-31-27(16-20(29)3)34(28-17-21(4)30(36-7-2)19-32(28)41-31)26-11-9-8-10-25(26)33(40)38(34)37-22(5)23-12-14-24(39)15-13-23/h8-19,35-36,39H,6-7H2,1-5H3/b37-22+.

What are the key properties of 3',6'-bis(ethylamino)-2-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-2',7'-dimethylspiro[isoindole-3,9'-xanthene]-1-one?

3',6'-bis(ethylamino)-2-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-2',7'-dimethylspiro[isoindole-3,9'-xanthene]-1-one has a molecular weight of 546.67 g/mol, XLogP of 7.15, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3',6'-bis(ethylamino)-2-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-2',7'-dimethylspiro[isoindole-3,9'-xanthene]-1-one is sourced from PubChem (CID 177452130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).