[10-(diethylamino)-7-(2-ethoxycarbonylphenyl)-6-oxochromeno[3,2-c]chromen-3-ylidene]-diethylazanium perchlorate

C33H35ClN2O9 — CID 71734545

About [10-(diethylamino)-7-(2-ethoxycarbonylphenyl)-6-oxochromeno[3,2-c]chromen-3-ylidene]-diethylazanium perchlorate

[10-(diethylamino)-7-(2-ethoxycarbonylphenyl)-6-oxochromeno[3,2-c]chromen-3-ylidene]-diethylazanium perchlorate (PubChem CID 71734545) has the molecular formula C33H35ClN2O9 and a molecular weight of 639.10 g/mol. Its IUPAC name is [10-(diethylamino)-7-(2-ethoxycarbonylphenyl)-6-oxochromeno[3,2-c]chromen-3-ylidene]-diethylazanium perchlorate.

Molecular Properties

• Compound Name: [10-(diethylamino)-7-(2-ethoxycarbonylphenyl)-6-oxochromeno[3,2-c]chromen-3-ylidene]-diethylazanium perchlorate
• PubChem CID: 71734545
• Molecular Formula: C33H35ClN2O9
• Molecular Weight: 639.10 g/mol
• Exact Mass: 638.20
• IUPAC Name: [10-(diethylamino)-7-(2-ethoxycarbonylphenyl)-6-oxochromeno[3,2-c]chromen-3-ylidene]-diethylazanium perchlorate
• SMILES: CCOC(=O)c1ccccc1-c1c2ccc(N(CC)CC)cc2oc2c1c(=O)oc1cc(=[N+](CC)CC)ccc12.[O-][Cl+3]([O-])([O-])[O-]
• InChI: InChI=1S/C33H35N2O5.ClHO4/c1-6-34(7-2)21-15-17-25-27(19-21)39-31-26-18-16-22(35(8-3)9-4)20-28(26)40-33(37)30(31)29(25)23-13-11-12-14-24(23)32(36)38-10-5;2-1(3,4)5/h11-20H,6-10H2,1-5H3;(H,2,3,4,5)/q+1;/p-1
• InChIKey: NVWNIJBPQNJHIA-UHFFFAOYSA-M
• XLogP: 1.44
• TPSA: 168.14 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.10
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [10-(diethylamino)-7-(2-ethoxycarbonylphenyl)-6-oxochromeno[3,2-c]chromen-3-ylidene]-diethylazanium perchlorate?

The IUPAC name of [10-(diethylamino)-7-(2-ethoxycarbonylphenyl)-6-oxochromeno[3,2-c]chromen-3-ylidene]-diethylazanium perchlorate (CID 71734545) is [10-(diethylamino)-7-(2-ethoxycarbonylphenyl)-6-oxochromeno[3,2-c]chromen-3-ylidene]-diethylazanium perchlorate.

What is the SMILES notation for [10-(diethylamino)-7-(2-ethoxycarbonylphenyl)-6-oxochromeno[3,2-c]chromen-3-ylidene]-diethylazanium perchlorate?

The canonical SMILES for [10-(diethylamino)-7-(2-ethoxycarbonylphenyl)-6-oxochromeno[3,2-c]chromen-3-ylidene]-diethylazanium perchlorate is CCOC(=O)c1ccccc1-c1c2ccc(N(CC)CC)cc2oc2c1c(=O)oc1cc(=[N+](CC)CC)ccc12.[O-][Cl+3]([O-])([O-])[O-].

What is the InChIKey of [10-(diethylamino)-7-(2-ethoxycarbonylphenyl)-6-oxochromeno[3,2-c]chromen-3-ylidene]-diethylazanium perchlorate?

The InChIKey is NVWNIJBPQNJHIA-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H35N2O5.ClHO4/c1-6-34(7-2)21-15-17-25-27(19-21)39-31-26-18-16-22(35(8-3)9-4)20-28(26)40-33(37)30(31)29(25)23-13-11-12-14-24(23)32(36)38-10-5;2-1(3,4)5/h11-20H,6-10H2,1-5H3;(H,2,3,4,5)/q+1;/p-1.

What are the key properties of [10-(diethylamino)-7-(2-ethoxycarbonylphenyl)-6-oxochromeno[3,2-c]chromen-3-ylidene]-diethylazanium perchlorate?

[10-(diethylamino)-7-(2-ethoxycarbonylphenyl)-6-oxochromeno[3,2-c]chromen-3-ylidene]-diethylazanium perchlorate has a molecular weight of 639.10 g/mol, XLogP of 1.44, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [10-(diethylamino)-7-(2-ethoxycarbonylphenyl)-6-oxochromeno[3,2-c]chromen-3-ylidene]-diethylazanium perchlorate is sourced from PubChem (CID 71734545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).