6-[4-[(E)-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]iminomethyl]-3-hydroxyphenoxy]-2-butylbenzo[de]isoquinoline-1,3-dione

C51H49N5O6 — CID 177439306

About 6-[4-[(E)-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]iminomethyl]-3-hydroxyphenoxy]-2-butylbenzo[de]isoquinoline-1,3-dione

6-[4-[(E)-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]iminomethyl]-3-hydroxyphenoxy]-2-butylbenzo[de]isoquinoline-1,3-dione (PubChem CID 177439306) has the molecular formula C51H49N5O6 and a molecular weight of 827.98 g/mol. Its IUPAC name is 6-[4-[(E)-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]iminomethyl]-3-hydroxyphenoxy]-2-butylbenzo[de]isoquinoline-1,3-dione.

Molecular Properties

• Compound Name: 6-[4-[(E)-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]iminomethyl]-3-hydroxyphenoxy]-2-butylbenzo[de]isoquinoline-1,3-dione
• PubChem CID: 177439306
• Molecular Formula: C51H49N5O6
• Molecular Weight: 827.98 g/mol
• Exact Mass: 827.37
• IUPAC Name: 6-[4-[(E)-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]iminomethyl]-3-hydroxyphenoxy]-2-butylbenzo[de]isoquinoline-1,3-dione
• SMILES: CCCCN1C(=O)c2cccc3c(Oc4ccc(/C=N/N5C(=O)c6ccccc6C56c5ccc(N(CC)CC)cc5Oc5cc(N(CC)CC)ccc56)c(O)c4)ccc(c23)C1=O
• InChI: InChI=1S/C51H49N5O6/c1-6-11-27-55-48(58)38-17-14-16-37-44(26-23-39(47(37)38)49(55)59)61-35-22-19-32(43(57)30-35)31-52-56-50(60)36-15-12-13-18-40(36)51(56)41-24-20-33(53(7-2)8-3)28-45(41)62-46-29-34(21-25-42(46)51)54(9-4)10-5/h12-26,28-31,57H,6-11,27H2,1-5H3/b52-31+
• InChIKey: UUDHDOROOIHRPQ-VLIFSHEFSA-N
• XLogP: 10.31
• TPSA: 115.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.98
LogP ≤ 5	10.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(E)-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]iminomethyl]-3-hydroxyphenoxy]-2-butylbenzo[de]isoquinoline-1,3-dione?

The IUPAC name of 6-[4-[(E)-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]iminomethyl]-3-hydroxyphenoxy]-2-butylbenzo[de]isoquinoline-1,3-dione (CID 177439306) is 6-[4-[(E)-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]iminomethyl]-3-hydroxyphenoxy]-2-butylbenzo[de]isoquinoline-1,3-dione.

What is the SMILES notation for 6-[4-[(E)-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]iminomethyl]-3-hydroxyphenoxy]-2-butylbenzo[de]isoquinoline-1,3-dione?

The canonical SMILES for 6-[4-[(E)-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]iminomethyl]-3-hydroxyphenoxy]-2-butylbenzo[de]isoquinoline-1,3-dione is CCCCN1C(=O)c2cccc3c(Oc4ccc(/C=N/N5C(=O)c6ccccc6C56c5ccc(N(CC)CC)cc5Oc5cc(N(CC)CC)ccc56)c(O)c4)ccc(c23)C1=O.

What is the InChIKey of 6-[4-[(E)-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]iminomethyl]-3-hydroxyphenoxy]-2-butylbenzo[de]isoquinoline-1,3-dione?

The InChIKey is UUDHDOROOIHRPQ-VLIFSHEFSA-N. The full InChI is InChI=1S/C51H49N5O6/c1-6-11-27-55-48(58)38-17-14-16-37-44(26-23-39(47(37)38)49(55)59)61-35-22-19-32(43(57)30-35)31-52-56-50(60)36-15-12-13-18-40(36)51(56)41-24-20-33(53(7-2)8-3)28-45(41)62-46-29-34(21-25-42(46)51)54(9-4)10-5/h12-26,28-31,57H,6-11,27H2,1-5H3/b52-31+.

What are the key properties of 6-[4-[(E)-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]iminomethyl]-3-hydroxyphenoxy]-2-butylbenzo[de]isoquinoline-1,3-dione?

6-[4-[(E)-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]iminomethyl]-3-hydroxyphenoxy]-2-butylbenzo[de]isoquinoline-1,3-dione has a molecular weight of 827.98 g/mol, XLogP of 10.31, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[(E)-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]iminomethyl]-3-hydroxyphenoxy]-2-butylbenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 177439306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).