[6-(dimethylamino)-9-oxothioxanthen-3-yl]-trimethylazanium

C18H21N2OS+ — CID 156673942

IUPAC[6-(dimethylamino)-9-oxothioxanthen-3-yl]-trimethylazanium
SMILESCN(C)c1ccc2c(=O)c3ccc([N+](C)(C)C)cc3sc2c1
InChIInChI=1S/C18H21N2OS/c1-19(2)12-6-8-14-16(10-12)22-17-11-13(20(3,4)5)7-9-15(17)18(14)21/h6-11H,1-5H3/q+1
InChIKeyQJKOYOFWCCQONN-UHFFFAOYSA-N
MW313.45 g/mol
LogP3.68
Rot. Bonds2

About [6-(dimethylamino)-9-oxothioxanthen-3-yl]-trimethylazanium

[6-(dimethylamino)-9-oxothioxanthen-3-yl]-trimethylazanium (PubChem CID 156673942) has the molecular formula C18H21N2OS+ and a molecular weight of 313.45 g/mol. Its IUPAC name is [6-(dimethylamino)-9-oxothioxanthen-3-yl]-trimethylazanium.

Molecular Properties

Compound Name[6-(dimethylamino)-9-oxothioxanthen-3-yl]-trimethylazanium
PubChem CID156673942
Molecular FormulaC18H21N2OS+
Molecular Weight313.45 g/mol
Exact Mass313.14
IUPAC Name[6-(dimethylamino)-9-oxothioxanthen-3-yl]-trimethylazanium
SMILESCN(C)c1ccc2c(=O)c3ccc([N+](C)(C)C)cc3sc2c1
InChIInChI=1S/C18H21N2OS/c1-19(2)12-6-8-14-16(10-12)22-17-11-13(20(3,4)5)7-9-15(17)18(14)21/h6-11H,1-5H3/q+1
InChIKeyQJKOYOFWCCQONN-UHFFFAOYSA-N
XLogP3.68
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.45
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-(dimethylamino)-9-oxothioxanthen-3-yl]-trimethylazanium?
The IUPAC name of [6-(dimethylamino)-9-oxothioxanthen-3-yl]-trimethylazanium (CID 156673942) is [6-(dimethylamino)-9-oxothioxanthen-3-yl]-trimethylazanium.
What is the SMILES notation for [6-(dimethylamino)-9-oxothioxanthen-3-yl]-trimethylazanium?
The canonical SMILES for [6-(dimethylamino)-9-oxothioxanthen-3-yl]-trimethylazanium is CN(C)c1ccc2c(=O)c3ccc([N+](C)(C)C)cc3sc2c1.
What is the InChIKey of [6-(dimethylamino)-9-oxothioxanthen-3-yl]-trimethylazanium?
The InChIKey is QJKOYOFWCCQONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N2OS/c1-19(2)12-6-8-14-16(10-12)22-17-11-13(20(3,4)5)7-9-15(17)18(14)21/h6-11H,1-5H3/q+1.
What are the key properties of [6-(dimethylamino)-9-oxothioxanthen-3-yl]-trimethylazanium?
[6-(dimethylamino)-9-oxothioxanthen-3-yl]-trimethylazanium has a molecular weight of 313.45 g/mol, XLogP of 3.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(dimethylamino)-9-oxothioxanthen-3-yl]-trimethylazanium is sourced from PubChem (CID 156673942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).