[9-(3,4-dimethoxyphenyl)-6-(dimethylamino)thioxanthen-3-ylidene]-dimethylazanium

C25H27N2O2S+ — CID 44566046

IUPAC[9-(3,4-dimethoxyphenyl)-6-(dimethylamino)thioxanthen-3-ylidene]-dimethylazanium
SMILESCOc1ccc(-c2c3ccc(=[N+](C)C)cc-3sc3cc(N(C)C)ccc23)cc1OC
InChIInChI=1S/C25H27N2O2S/c1-26(2)17-8-10-19-23(14-17)30-24-15-18(27(3)4)9-11-20(24)25(19)16-7-12-21(28-5)22(13-16)29-6/h7-15H,1-6H3/q+1
InChIKeySLDVHSYGHVNEFJ-UHFFFAOYSA-N
MW419.57 g/mol
LogP4.79
Rot. Bonds4

About [9-(3,4-dimethoxyphenyl)-6-(dimethylamino)thioxanthen-3-ylidene]-dimethylazanium

[9-(3,4-dimethoxyphenyl)-6-(dimethylamino)thioxanthen-3-ylidene]-dimethylazanium (PubChem CID 44566046) has the molecular formula C25H27N2O2S+ and a molecular weight of 419.57 g/mol. Its IUPAC name is [9-(3,4-dimethoxyphenyl)-6-(dimethylamino)thioxanthen-3-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[9-(3,4-dimethoxyphenyl)-6-(dimethylamino)thioxanthen-3-ylidene]-dimethylazanium
PubChem CID44566046
Molecular FormulaC25H27N2O2S+
Molecular Weight419.57 g/mol
Exact Mass419.18
IUPAC Name[9-(3,4-dimethoxyphenyl)-6-(dimethylamino)thioxanthen-3-ylidene]-dimethylazanium
SMILESCOc1ccc(-c2c3ccc(=[N+](C)C)cc-3sc3cc(N(C)C)ccc23)cc1OC
InChIInChI=1S/C25H27N2O2S/c1-26(2)17-8-10-19-23(14-17)30-24-15-18(27(3)4)9-11-20(24)25(19)16-7-12-21(28-5)22(13-16)29-6/h7-15H,1-6H3/q+1
InChIKeySLDVHSYGHVNEFJ-UHFFFAOYSA-N
XLogP4.79
TPSA24.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(3,4-dimethoxyphenyl)-6-(dimethylamino)thioxanthen-3-ylidene]-dimethylazanium?
The IUPAC name of [9-(3,4-dimethoxyphenyl)-6-(dimethylamino)thioxanthen-3-ylidene]-dimethylazanium (CID 44566046) is [9-(3,4-dimethoxyphenyl)-6-(dimethylamino)thioxanthen-3-ylidene]-dimethylazanium.
What is the SMILES notation for [9-(3,4-dimethoxyphenyl)-6-(dimethylamino)thioxanthen-3-ylidene]-dimethylazanium?
The canonical SMILES for [9-(3,4-dimethoxyphenyl)-6-(dimethylamino)thioxanthen-3-ylidene]-dimethylazanium is COc1ccc(-c2c3ccc(=[N+](C)C)cc-3sc3cc(N(C)C)ccc23)cc1OC.
What is the InChIKey of [9-(3,4-dimethoxyphenyl)-6-(dimethylamino)thioxanthen-3-ylidene]-dimethylazanium?
The InChIKey is SLDVHSYGHVNEFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N2O2S/c1-26(2)17-8-10-19-23(14-17)30-24-15-18(27(3)4)9-11-20(24)25(19)16-7-12-21(28-5)22(13-16)29-6/h7-15H,1-6H3/q+1.
What are the key properties of [9-(3,4-dimethoxyphenyl)-6-(dimethylamino)thioxanthen-3-ylidene]-dimethylazanium?
[9-(3,4-dimethoxyphenyl)-6-(dimethylamino)thioxanthen-3-ylidene]-dimethylazanium has a molecular weight of 419.57 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(3,4-dimethoxyphenyl)-6-(dimethylamino)thioxanthen-3-ylidene]-dimethylazanium is sourced from PubChem (CID 44566046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).