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

C26H29N2OS+ — CID 44566063

IUPAC[6-(dimethylamino)-9-(3-phenoxypropyl)thioxanthen-3-ylidene]-dimethylazanium
SMILESCN(C)c1ccc2c(CCCOc3ccccc3)c3ccc(=[N+](C)C)cc-3sc2c1
InChIInChI=1S/C26H29N2OS/c1-27(2)19-12-14-23-22(11-8-16-29-21-9-6-5-7-10-21)24-15-13-20(28(3)4)18-26(24)30-25(23)17-19/h5-7,9-10,12-15,17-18H,8,11,16H2,1-4H3/q+1
InChIKeyLEJLHLJAWSUDRP-UHFFFAOYSA-N
MW417.60 g/mol
LogP5.12
Rot. Bonds6

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

[6-(dimethylamino)-9-(3-phenoxypropyl)thioxanthen-3-ylidene]-dimethylazanium (PubChem CID 44566063) has the molecular formula C26H29N2OS+ and a molecular weight of 417.60 g/mol. Its IUPAC name is [6-(dimethylamino)-9-(3-phenoxypropyl)thioxanthen-3-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[6-(dimethylamino)-9-(3-phenoxypropyl)thioxanthen-3-ylidene]-dimethylazanium
PubChem CID44566063
Molecular FormulaC26H29N2OS+
Molecular Weight417.60 g/mol
Exact Mass417.20
IUPAC Name[6-(dimethylamino)-9-(3-phenoxypropyl)thioxanthen-3-ylidene]-dimethylazanium
SMILESCN(C)c1ccc2c(CCCOc3ccccc3)c3ccc(=[N+](C)C)cc-3sc2c1
InChIInChI=1S/C26H29N2OS/c1-27(2)19-12-14-23-22(11-8-16-29-21-9-6-5-7-10-21)24-15-13-20(28(3)4)18-26(24)30-25(23)17-19/h5-7,9-10,12-15,17-18H,8,11,16H2,1-4H3/q+1
InChIKeyLEJLHLJAWSUDRP-UHFFFAOYSA-N
XLogP5.12
TPSA15.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.60
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 [6-(dimethylamino)-9-(3-phenoxypropyl)thioxanthen-3-ylidene]-dimethylazanium?
The IUPAC name of [6-(dimethylamino)-9-(3-phenoxypropyl)thioxanthen-3-ylidene]-dimethylazanium (CID 44566063) is [6-(dimethylamino)-9-(3-phenoxypropyl)thioxanthen-3-ylidene]-dimethylazanium.
What is the SMILES notation for [6-(dimethylamino)-9-(3-phenoxypropyl)thioxanthen-3-ylidene]-dimethylazanium?
The canonical SMILES for [6-(dimethylamino)-9-(3-phenoxypropyl)thioxanthen-3-ylidene]-dimethylazanium is CN(C)c1ccc2c(CCCOc3ccccc3)c3ccc(=[N+](C)C)cc-3sc2c1.
What is the InChIKey of [6-(dimethylamino)-9-(3-phenoxypropyl)thioxanthen-3-ylidene]-dimethylazanium?
The InChIKey is LEJLHLJAWSUDRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N2OS/c1-27(2)19-12-14-23-22(11-8-16-29-21-9-6-5-7-10-21)24-15-13-20(28(3)4)18-26(24)30-25(23)17-19/h5-7,9-10,12-15,17-18H,8,11,16H2,1-4H3/q+1.
What are the key properties of [6-(dimethylamino)-9-(3-phenoxypropyl)thioxanthen-3-ylidene]-dimethylazanium?
[6-(dimethylamino)-9-(3-phenoxypropyl)thioxanthen-3-ylidene]-dimethylazanium has a molecular weight of 417.60 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(dimethylamino)-9-(3-phenoxypropyl)thioxanthen-3-ylidene]-dimethylazanium is sourced from PubChem (CID 44566063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).