[(1S)-14'-(2-carboxyphenyl)-9'-(diethylamino)-3-oxospiro[2-benzofuran-1,12'-chromeno[3,2-b]xanthene]-3'-ylidene]-diethylazanium

C42H37N2O6+ — CID 177476255

About [(1S)-14'-(2-carboxyphenyl)-9'-(diethylamino)-3-oxospiro[2-benzofuran-1,12'-chromeno[3,2-b]xanthene]-3'-ylidene]-diethylazanium

[(1S)-14'-(2-carboxyphenyl)-9'-(diethylamino)-3-oxospiro[2-benzofuran-1,12'-chromeno[3,2-b]xanthene]-3'-ylidene]-diethylazanium (PubChem CID 177476255) has the molecular formula C42H37N2O6+ and a molecular weight of 665.77 g/mol. Its IUPAC name is [(1S)-14'-(2-carboxyphenyl)-9'-(diethylamino)-3-oxospiro[2-benzofuran-1,12'-chromeno[3,2-b]xanthene]-3'-ylidene]-diethylazanium.

Molecular Properties

• Compound Name: [(1S)-14'-(2-carboxyphenyl)-9'-(diethylamino)-3-oxospiro[2-benzofuran-1,12'-chromeno[3,2-b]xanthene]-3'-ylidene]-diethylazanium
• PubChem CID: 177476255
• Molecular Formula: C42H37N2O6+
• Molecular Weight: 665.77 g/mol
• Exact Mass: 665.26
• IUPAC Name: [(1S)-14'-(2-carboxyphenyl)-9'-(diethylamino)-3-oxospiro[2-benzofuran-1,12'-chromeno[3,2-b]xanthene]-3'-ylidene]-diethylazanium
• SMILES: CCN(CC)c1ccc2c(c1)Oc1cc3oc4cc(=[N+](CC)CC)ccc-4c(-c4ccccc4C(=O)O)c3cc1[C@@]21OC(=O)c2ccccc21
• InChI: InChI=1S/C42H36N2O6/c1-5-43(6-2)25-17-19-30-35(21-25)48-36-24-38-34(23-31(36)39(30)27-13-9-10-14-28(27)40(45)46)42(32-16-12-11-15-29(32)41(47)50-42)33-20-18-26(22-37(33)49-38)44(7-3)8-4/h9-24H,5-8H2,1-4H3/p+1/t42-/m0/s1
• InChIKey: ZNUDJKFPFIIPBT-WBCKFURZSA-O
• XLogP: 8.13
• TPSA: 92.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.77
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S)-14'-(2-carboxyphenyl)-9'-(diethylamino)-3-oxospiro[2-benzofuran-1,12'-chromeno[3,2-b]xanthene]-3'-ylidene]-diethylazanium?

The IUPAC name of [(1S)-14'-(2-carboxyphenyl)-9'-(diethylamino)-3-oxospiro[2-benzofuran-1,12'-chromeno[3,2-b]xanthene]-3'-ylidene]-diethylazanium (CID 177476255) is [(1S)-14'-(2-carboxyphenyl)-9'-(diethylamino)-3-oxospiro[2-benzofuran-1,12'-chromeno[3,2-b]xanthene]-3'-ylidene]-diethylazanium.

What is the SMILES notation for [(1S)-14'-(2-carboxyphenyl)-9'-(diethylamino)-3-oxospiro[2-benzofuran-1,12'-chromeno[3,2-b]xanthene]-3'-ylidene]-diethylazanium?

The canonical SMILES for [(1S)-14'-(2-carboxyphenyl)-9'-(diethylamino)-3-oxospiro[2-benzofuran-1,12'-chromeno[3,2-b]xanthene]-3'-ylidene]-diethylazanium is CCN(CC)c1ccc2c(c1)Oc1cc3oc4cc(=[N+](CC)CC)ccc-4c(-c4ccccc4C(=O)O)c3cc1[C@@]21OC(=O)c2ccccc21.

What is the InChIKey of [(1S)-14'-(2-carboxyphenyl)-9'-(diethylamino)-3-oxospiro[2-benzofuran-1,12'-chromeno[3,2-b]xanthene]-3'-ylidene]-diethylazanium?

The InChIKey is ZNUDJKFPFIIPBT-WBCKFURZSA-O. The full InChI is InChI=1S/C42H36N2O6/c1-5-43(6-2)25-17-19-30-35(21-25)48-36-24-38-34(23-31(36)39(30)27-13-9-10-14-28(27)40(45)46)42(32-16-12-11-15-29(32)41(47)50-42)33-20-18-26(22-37(33)49-38)44(7-3)8-4/h9-24H,5-8H2,1-4H3/p+1/t42-/m0/s1.

What are the key properties of [(1S)-14'-(2-carboxyphenyl)-9'-(diethylamino)-3-oxospiro[2-benzofuran-1,12'-chromeno[3,2-b]xanthene]-3'-ylidene]-diethylazanium?

[(1S)-14'-(2-carboxyphenyl)-9'-(diethylamino)-3-oxospiro[2-benzofuran-1,12'-chromeno[3,2-b]xanthene]-3'-ylidene]-diethylazanium has a molecular weight of 665.77 g/mol, XLogP of 8.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-14'-(2-carboxyphenyl)-9'-(diethylamino)-3-oxospiro[2-benzofuran-1,12'-chromeno[3,2-b]xanthene]-3'-ylidene]-diethylazanium is sourced from PubChem (CID 177476255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).