[9-(3-carboxyphenyl)-6-(dimethylamino)thioxanthen-3-ylidene]-dimethylazanium

C24H23N2O2S+ — CID 164684866

IUPAC[9-(3-carboxyphenyl)-6-(dimethylamino)thioxanthen-3-ylidene]-dimethylazanium
SMILESCN(C)c1ccc2c(-c3cccc(C(=O)O)c3)c3ccc(=[N+](C)C)cc-3sc2c1
InChIInChI=1S/C24H22N2O2S/c1-25(2)17-8-10-19-21(13-17)29-22-14-18(26(3)4)9-11-20(22)23(19)15-6-5-7-16(12-15)24(27)28/h5-14H,1-4H3/p+1
InChIKeyLJAOKYGKHGYYKS-UHFFFAOYSA-O
MW403.53 g/mol
LogP4.47
Rot. Bonds3

About [9-(3-carboxyphenyl)-6-(dimethylamino)thioxanthen-3-ylidene]-dimethylazanium

[9-(3-carboxyphenyl)-6-(dimethylamino)thioxanthen-3-ylidene]-dimethylazanium (PubChem CID 164684866) has the molecular formula C24H23N2O2S+ and a molecular weight of 403.53 g/mol. Its IUPAC name is [9-(3-carboxyphenyl)-6-(dimethylamino)thioxanthen-3-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[9-(3-carboxyphenyl)-6-(dimethylamino)thioxanthen-3-ylidene]-dimethylazanium
PubChem CID164684866
Molecular FormulaC24H23N2O2S+
Molecular Weight403.53 g/mol
Exact Mass403.15
IUPAC Name[9-(3-carboxyphenyl)-6-(dimethylamino)thioxanthen-3-ylidene]-dimethylazanium
SMILESCN(C)c1ccc2c(-c3cccc(C(=O)O)c3)c3ccc(=[N+](C)C)cc-3sc2c1
InChIInChI=1S/C24H22N2O2S/c1-25(2)17-8-10-19-21(13-17)29-22-14-18(26(3)4)9-11-20(22)23(19)15-6-5-7-16(12-15)24(27)28/h5-14H,1-4H3/p+1
InChIKeyLJAOKYGKHGYYKS-UHFFFAOYSA-O
XLogP4.47
TPSA43.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 54.47
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-(3-carboxyphenyl)-6-(dimethylamino)thioxanthen-3-ylidene]-dimethylazanium?
The IUPAC name of [9-(3-carboxyphenyl)-6-(dimethylamino)thioxanthen-3-ylidene]-dimethylazanium (CID 164684866) is [9-(3-carboxyphenyl)-6-(dimethylamino)thioxanthen-3-ylidene]-dimethylazanium.
What is the SMILES notation for [9-(3-carboxyphenyl)-6-(dimethylamino)thioxanthen-3-ylidene]-dimethylazanium?
The canonical SMILES for [9-(3-carboxyphenyl)-6-(dimethylamino)thioxanthen-3-ylidene]-dimethylazanium is CN(C)c1ccc2c(-c3cccc(C(=O)O)c3)c3ccc(=[N+](C)C)cc-3sc2c1.
What is the InChIKey of [9-(3-carboxyphenyl)-6-(dimethylamino)thioxanthen-3-ylidene]-dimethylazanium?
The InChIKey is LJAOKYGKHGYYKS-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H22N2O2S/c1-25(2)17-8-10-19-21(13-17)29-22-14-18(26(3)4)9-11-20(22)23(19)15-6-5-7-16(12-15)24(27)28/h5-14H,1-4H3/p+1.
What are the key properties of [9-(3-carboxyphenyl)-6-(dimethylamino)thioxanthen-3-ylidene]-dimethylazanium?
[9-(3-carboxyphenyl)-6-(dimethylamino)thioxanthen-3-ylidene]-dimethylazanium has a molecular weight of 403.53 g/mol, XLogP of 4.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(3-carboxyphenyl)-6-(dimethylamino)thioxanthen-3-ylidene]-dimethylazanium is sourced from PubChem (CID 164684866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).