[6-(dimethylamino)-9-phenylxanthen-3-ylidene]-dimethylazanium chloride

C23H23ClN2O — CID 2762680

IUPAC[6-(dimethylamino)-9-phenylxanthen-3-ylidene]-dimethylazanium chloride
SMILESCN(C)c1ccc2c(-c3ccccc3)c3ccc(=[N+](C)C)cc-3oc2c1.[Cl-]
InChIInChI=1S/C23H23N2O.ClH/c1-24(2)17-10-12-19-21(14-17)26-22-15-18(25(3)4)11-13-20(22)23(19)16-8-6-5-7-9-16;/h5-15H,1-4H3;1H/q+1;/p-1
InChIKeyKXVADGBQPMPMIQ-UHFFFAOYSA-M
MW378.90 g/mol
LogP1.31
Rot. Bonds2

About [6-(dimethylamino)-9-phenylxanthen-3-ylidene]-dimethylazanium chloride

[6-(dimethylamino)-9-phenylxanthen-3-ylidene]-dimethylazanium chloride (PubChem CID 2762680) has the molecular formula C23H23ClN2O and a molecular weight of 378.90 g/mol. Its IUPAC name is [6-(dimethylamino)-9-phenylxanthen-3-ylidene]-dimethylazanium chloride.

Molecular Properties

Compound Name[6-(dimethylamino)-9-phenylxanthen-3-ylidene]-dimethylazanium chloride
PubChem CID2762680
Molecular FormulaC23H23ClN2O
Molecular Weight378.90 g/mol
Exact Mass378.15
IUPAC Name[6-(dimethylamino)-9-phenylxanthen-3-ylidene]-dimethylazanium chloride
SMILESCN(C)c1ccc2c(-c3ccccc3)c3ccc(=[N+](C)C)cc-3oc2c1.[Cl-]
InChIInChI=1S/C23H23N2O.ClH/c1-24(2)17-10-12-19-21(14-17)26-22-15-18(25(3)4)11-13-20(22)23(19)16-8-6-5-7-9-16;/h5-15H,1-4H3;1H/q+1;/p-1
InChIKeyKXVADGBQPMPMIQ-UHFFFAOYSA-M
XLogP1.31
TPSA19.39 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.90
LogP ≤ 51.31
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)-9-phenylxanthen-3-ylidene]-dimethylazanium chloride?
The IUPAC name of [6-(dimethylamino)-9-phenylxanthen-3-ylidene]-dimethylazanium chloride (CID 2762680) is [6-(dimethylamino)-9-phenylxanthen-3-ylidene]-dimethylazanium chloride.
What is the SMILES notation for [6-(dimethylamino)-9-phenylxanthen-3-ylidene]-dimethylazanium chloride?
The canonical SMILES for [6-(dimethylamino)-9-phenylxanthen-3-ylidene]-dimethylazanium chloride is CN(C)c1ccc2c(-c3ccccc3)c3ccc(=[N+](C)C)cc-3oc2c1.[Cl-].
What is the InChIKey of [6-(dimethylamino)-9-phenylxanthen-3-ylidene]-dimethylazanium chloride?
The InChIKey is KXVADGBQPMPMIQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H23N2O.ClH/c1-24(2)17-10-12-19-21(14-17)26-22-15-18(25(3)4)11-13-20(22)23(19)16-8-6-5-7-9-16;/h5-15H,1-4H3;1H/q+1;/p-1.
What are the key properties of [6-(dimethylamino)-9-phenylxanthen-3-ylidene]-dimethylazanium chloride?
[6-(dimethylamino)-9-phenylxanthen-3-ylidene]-dimethylazanium chloride has a molecular weight of 378.90 g/mol, XLogP of 1.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(dimethylamino)-9-phenylxanthen-3-ylidene]-dimethylazanium chloride is sourced from PubChem (CID 2762680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).