[9-(2-carbamoylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium

C28H32N3O2+ — CID 118912539

IUPAC[9-(2-carbamoylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
SMILESCCN(CC)c1ccc2c(-c3ccccc3C(N)=O)c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIInChI=1S/C28H31N3O2/c1-5-30(6-2)19-13-15-23-25(17-19)33-26-18-20(31(7-3)8-4)14-16-24(26)27(23)21-11-9-10-12-22(21)28(29)32/h9-18H,5-8H2,1-4H3,(H-,29,32)/p+1
InChIKeySJFNGAAFGFOLLP-UHFFFAOYSA-O
MW442.58 g/mol
LogP4.96
Rot. Bonds7

About [9-(2-carbamoylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium

[9-(2-carbamoylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium (PubChem CID 118912539) has the molecular formula C28H32N3O2+ and a molecular weight of 442.58 g/mol. Its IUPAC name is [9-(2-carbamoylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium.

Molecular Properties

Compound Name[9-(2-carbamoylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
PubChem CID118912539
Molecular FormulaC28H32N3O2+
Molecular Weight442.58 g/mol
Exact Mass442.25
IUPAC Name[9-(2-carbamoylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
SMILESCCN(CC)c1ccc2c(-c3ccccc3C(N)=O)c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIInChI=1S/C28H31N3O2/c1-5-30(6-2)19-13-15-23-25(17-19)33-26-18-20(31(7-3)8-4)14-16-24(26)27(23)21-11-9-10-12-22(21)28(29)32/h9-18H,5-8H2,1-4H3,(H-,29,32)/p+1
InChIKeySJFNGAAFGFOLLP-UHFFFAOYSA-O
XLogP4.96
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.58
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [9-(2-carbamoylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium?
The IUPAC name of [9-(2-carbamoylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium (CID 118912539) is [9-(2-carbamoylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium.
What is the SMILES notation for [9-(2-carbamoylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium?
The canonical SMILES for [9-(2-carbamoylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium is CCN(CC)c1ccc2c(-c3ccccc3C(N)=O)c3ccc(=[N+](CC)CC)cc-3oc2c1.
What is the InChIKey of [9-(2-carbamoylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium?
The InChIKey is SJFNGAAFGFOLLP-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H31N3O2/c1-5-30(6-2)19-13-15-23-25(17-19)33-26-18-20(31(7-3)8-4)14-16-24(26)27(23)21-11-9-10-12-22(21)28(29)32/h9-18H,5-8H2,1-4H3,(H-,29,32)/p+1.
What are the key properties of [9-(2-carbamoylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium?
[9-(2-carbamoylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium has a molecular weight of 442.58 g/mol, XLogP of 4.96, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(2-carbamoylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium is sourced from PubChem (CID 118912539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).