3',6'-bis(diethylamino)-2-[(E)-[5-(diethylamino)-2-hydroxyphenyl]methylideneamino]spiro[isoindole-3,9'-xanthene]-1-one

C39H45N5O3 — CID 177476905

About 3',6'-bis(diethylamino)-2-[(E)-[5-(diethylamino)-2-hydroxyphenyl]methylideneamino]spiro[isoindole-3,9'-xanthene]-1-one

3',6'-bis(diethylamino)-2-[(E)-[5-(diethylamino)-2-hydroxyphenyl]methylideneamino]spiro[isoindole-3,9'-xanthene]-1-one (PubChem CID 177476905) has the molecular formula C39H45N5O3 and a molecular weight of 631.82 g/mol. Its IUPAC name is 3',6'-bis(diethylamino)-2-[(E)-[5-(diethylamino)-2-hydroxyphenyl]methylideneamino]spiro[isoindole-3,9'-xanthene]-1-one.

Molecular Properties

• Compound Name: 3',6'-bis(diethylamino)-2-[(E)-[5-(diethylamino)-2-hydroxyphenyl]methylideneamino]spiro[isoindole-3,9'-xanthene]-1-one
• PubChem CID: 177476905
• Molecular Formula: C39H45N5O3
• Molecular Weight: 631.82 g/mol
• Exact Mass: 631.35
• IUPAC Name: 3',6'-bis(diethylamino)-2-[(E)-[5-(diethylamino)-2-hydroxyphenyl]methylideneamino]spiro[isoindole-3,9'-xanthene]-1-one
• SMILES: CCN(CC)c1ccc(O)c(/C=N/N2C(=O)c3ccccc3C23c2ccc(N(CC)CC)cc2Oc2cc(N(CC)CC)ccc23)c1
• InChI: InChI=1S/C39H45N5O3/c1-7-41(8-2)28-19-22-35(45)27(23-28)26-40-44-38(46)31-15-13-14-16-32(31)39(44)33-20-17-29(42(9-3)10-4)24-36(33)47-37-25-30(18-21-34(37)39)43(11-5)12-6/h13-26,45H,7-12H2,1-6H3/b40-26+
• InChIKey: CPSHREWNNGFKOY-IHELAITMSA-N
• XLogP: 7.82
• TPSA: 71.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.82
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', '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(diethylamino)-2-[(E)-[5-(diethylamino)-2-hydroxyphenyl]methylideneamino]spiro[isoindole-3,9'-xanthene]-1-one?

The IUPAC name of 3',6'-bis(diethylamino)-2-[(E)-[5-(diethylamino)-2-hydroxyphenyl]methylideneamino]spiro[isoindole-3,9'-xanthene]-1-one (CID 177476905) is 3',6'-bis(diethylamino)-2-[(E)-[5-(diethylamino)-2-hydroxyphenyl]methylideneamino]spiro[isoindole-3,9'-xanthene]-1-one.

What is the SMILES notation for 3',6'-bis(diethylamino)-2-[(E)-[5-(diethylamino)-2-hydroxyphenyl]methylideneamino]spiro[isoindole-3,9'-xanthene]-1-one?

The canonical SMILES for 3',6'-bis(diethylamino)-2-[(E)-[5-(diethylamino)-2-hydroxyphenyl]methylideneamino]spiro[isoindole-3,9'-xanthene]-1-one is CCN(CC)c1ccc(O)c(/C=N/N2C(=O)c3ccccc3C23c2ccc(N(CC)CC)cc2Oc2cc(N(CC)CC)ccc23)c1.

What is the InChIKey of 3',6'-bis(diethylamino)-2-[(E)-[5-(diethylamino)-2-hydroxyphenyl]methylideneamino]spiro[isoindole-3,9'-xanthene]-1-one?

The InChIKey is CPSHREWNNGFKOY-IHELAITMSA-N. The full InChI is InChI=1S/C39H45N5O3/c1-7-41(8-2)28-19-22-35(45)27(23-28)26-40-44-38(46)31-15-13-14-16-32(31)39(44)33-20-17-29(42(9-3)10-4)24-36(33)47-37-25-30(18-21-34(37)39)43(11-5)12-6/h13-26,45H,7-12H2,1-6H3/b40-26+.

What are the key properties of 3',6'-bis(diethylamino)-2-[(E)-[5-(diethylamino)-2-hydroxyphenyl]methylideneamino]spiro[isoindole-3,9'-xanthene]-1-one?

3',6'-bis(diethylamino)-2-[(E)-[5-(diethylamino)-2-hydroxyphenyl]methylideneamino]spiro[isoindole-3,9'-xanthene]-1-one has a molecular weight of 631.82 g/mol, XLogP of 7.82, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3',6'-bis(diethylamino)-2-[(E)-[5-(diethylamino)-2-hydroxyphenyl]methylideneamino]spiro[isoindole-3,9'-xanthene]-1-one is sourced from PubChem (CID 177476905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).