[9-[2-(tert-butylsulfanylmethyl)phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium

C28H33N2OS+ — CID 58013686

IUPAC[9-[2-(tert-butylsulfanylmethyl)phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
SMILESCN(C)c1ccc2c(-c3ccccc3CSC(C)(C)C)c3ccc(=[N+](C)C)cc-3oc2c1
InChIInChI=1S/C28H33N2OS/c1-28(2,3)32-18-19-10-8-9-11-22(19)27-23-14-12-20(29(4)5)16-25(23)31-26-17-21(30(6)7)13-15-24(26)27/h8-17H,18H2,1-7H3/q+1
InChIKeyGIXFODRJZZFFDG-UHFFFAOYSA-N
MW445.65 g/mol
LogP6.33
Rot. Bonds4

About [9-[2-(tert-butylsulfanylmethyl)phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium

[9-[2-(tert-butylsulfanylmethyl)phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium (PubChem CID 58013686) has the molecular formula C28H33N2OS+ and a molecular weight of 445.65 g/mol. Its IUPAC name is [9-[2-(tert-butylsulfanylmethyl)phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[9-[2-(tert-butylsulfanylmethyl)phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
PubChem CID58013686
Molecular FormulaC28H33N2OS+
Molecular Weight445.65 g/mol
Exact Mass445.23
IUPAC Name[9-[2-(tert-butylsulfanylmethyl)phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
SMILESCN(C)c1ccc2c(-c3ccccc3CSC(C)(C)C)c3ccc(=[N+](C)C)cc-3oc2c1
InChIInChI=1S/C28H33N2OS/c1-28(2,3)32-18-19-10-8-9-11-22(19)27-23-14-12-20(29(4)5)16-25(23)31-26-17-21(30(6)7)13-15-24(26)27/h8-17H,18H2,1-7H3/q+1
InChIKeyGIXFODRJZZFFDG-UHFFFAOYSA-N
XLogP6.33
TPSA19.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.65
LogP ≤ 56.33
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_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [9-[2-(tert-butylsulfanylmethyl)phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
The IUPAC name of [9-[2-(tert-butylsulfanylmethyl)phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium (CID 58013686) is [9-[2-(tert-butylsulfanylmethyl)phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium.
What is the SMILES notation for [9-[2-(tert-butylsulfanylmethyl)phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
The canonical SMILES for [9-[2-(tert-butylsulfanylmethyl)phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium is CN(C)c1ccc2c(-c3ccccc3CSC(C)(C)C)c3ccc(=[N+](C)C)cc-3oc2c1.
What is the InChIKey of [9-[2-(tert-butylsulfanylmethyl)phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
The InChIKey is GIXFODRJZZFFDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N2OS/c1-28(2,3)32-18-19-10-8-9-11-22(19)27-23-14-12-20(29(4)5)16-25(23)31-26-17-21(30(6)7)13-15-24(26)27/h8-17H,18H2,1-7H3/q+1.
What are the key properties of [9-[2-(tert-butylsulfanylmethyl)phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
[9-[2-(tert-butylsulfanylmethyl)phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium has a molecular weight of 445.65 g/mol, XLogP of 6.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[2-(tert-butylsulfanylmethyl)phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium is sourced from PubChem (CID 58013686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).