[6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium chloride

C17H19ClN2O — CID 7085

IUPAC[6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium chloride
SMILESCN(C)c1ccc2cc3ccc(=[N+](C)C)cc-3oc2c1.[Cl-]
InChIInChI=1S/C17H19N2O.ClH/c1-18(2)14-7-5-12-9-13-6-8-15(19(3)4)11-17(13)20-16(12)10-14;/h5-11H,1-4H3;1H/q+1;/p-1
InChIKeyINCIMLINXXICKS-UHFFFAOYSA-M
MW302.81 g/mol
LogP-0.36
Rot. Bonds1

About [6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium chloride

[6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium chloride (PubChem CID 7085) has the molecular formula C17H19ClN2O and a molecular weight of 302.81 g/mol. Its IUPAC name is [6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium chloride.

Molecular Properties

Compound Name[6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium chloride
PubChem CID7085
Molecular FormulaC17H19ClN2O
Molecular Weight302.81 g/mol
Exact Mass302.12
IUPAC Name[6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium chloride
SMILESCN(C)c1ccc2cc3ccc(=[N+](C)C)cc-3oc2c1.[Cl-]
InChIInChI=1S/C17H19N2O.ClH/c1-18(2)14-7-5-12-9-13-6-8-15(19(3)4)11-17(13)20-16(12)10-14;/h5-11H,1-4H3;1H/q+1;/p-1
InChIKeyINCIMLINXXICKS-UHFFFAOYSA-M
XLogP-0.36
TPSA19.39 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.81
LogP ≤ 5-0.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 [6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium chloride?
The IUPAC name of [6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium chloride (CID 7085) is [6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium chloride.
What is the SMILES notation for [6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium chloride?
The canonical SMILES for [6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium chloride is CN(C)c1ccc2cc3ccc(=[N+](C)C)cc-3oc2c1.[Cl-].
What is the InChIKey of [6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium chloride?
The InChIKey is INCIMLINXXICKS-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H19N2O.ClH/c1-18(2)14-7-5-12-9-13-6-8-15(19(3)4)11-17(13)20-16(12)10-14;/h5-11H,1-4H3;1H/q+1;/p-1.
What are the key properties of [6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium chloride?
[6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium chloride has a molecular weight of 302.81 g/mol, XLogP of -0.36, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium chloride is sourced from PubChem (CID 7085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).