[6-(dimethylamino)-9-(4-ethylphenyl)xanthen-3-ylidene]-dimethylazanium

C25H27N2O+ — CID 22946669

IUPAC[6-(dimethylamino)-9-(4-ethylphenyl)xanthen-3-ylidene]-dimethylazanium
SMILESCCc1ccc(-c2c3ccc(=[N+](C)C)cc-3oc3cc(N(C)C)ccc23)cc1
InChIInChI=1S/C25H27N2O/c1-6-17-7-9-18(10-8-17)25-21-13-11-19(26(2)3)15-23(21)28-24-16-20(27(4)5)12-14-22(24)25/h7-16H,6H2,1-5H3/q+1
InChIKeyKTEVGHZJAIBWKK-UHFFFAOYSA-N
MW371.50 g/mol
LogP4.86
Rot. Bonds3

About [6-(dimethylamino)-9-(4-ethylphenyl)xanthen-3-ylidene]-dimethylazanium

[6-(dimethylamino)-9-(4-ethylphenyl)xanthen-3-ylidene]-dimethylazanium (PubChem CID 22946669) has the molecular formula C25H27N2O+ and a molecular weight of 371.50 g/mol. Its IUPAC name is [6-(dimethylamino)-9-(4-ethylphenyl)xanthen-3-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[6-(dimethylamino)-9-(4-ethylphenyl)xanthen-3-ylidene]-dimethylazanium
PubChem CID22946669
Molecular FormulaC25H27N2O+
Molecular Weight371.50 g/mol
Exact Mass371.21
IUPAC Name[6-(dimethylamino)-9-(4-ethylphenyl)xanthen-3-ylidene]-dimethylazanium
SMILESCCc1ccc(-c2c3ccc(=[N+](C)C)cc-3oc3cc(N(C)C)ccc23)cc1
InChIInChI=1S/C25H27N2O/c1-6-17-7-9-18(10-8-17)25-21-13-11-19(26(2)3)15-23(21)28-24-16-20(27(4)5)12-14-22(24)25/h7-16H,6H2,1-5H3/q+1
InChIKeyKTEVGHZJAIBWKK-UHFFFAOYSA-N
XLogP4.86
TPSA19.39 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.50
LogP ≤ 54.86
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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Related Compounds

[9-[4-(chloromethyl)phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium bromide
CID 45267002
[6-(dimethylamino)-9-methylxanthen-3-ylidene]-dimethylazanium
CID 123156518
9-[4-(chloromethyl)phenyl]-6-ethylimino-N,N-dimethylxanthen-3-amine
CID 59705969
CID 59839451
CID 59839451
[6-(dimethylamino)-9-(2,5-dimethylphenyl)xanthen-3-ylidene]-dimethylazanium
CID 59821373
[6-(dimethylamino)-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]-dimethylazanium
CID 5009757
[9-[4-[5-(2,5-dihydroxypyrrol-1-yl)oxy-5-oxopentoxy]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 123764098
[6-(diethylamino)-9-(2,3,4,5,6-pentafluorophenyl)xanthen-3-ylidene]-dimethylazanium
CID 89232577
[9-[2-(tert-butylsulfanylmethyl)phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 58013686
2-[2-[2-[2-[bis(carboxylatomethyl)amino]-5-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]phenoxy]ethoxy]-N-(carboxylatomethyl)-4-methylanilino]acetate
CID 58321364
[9-(4-boronophenyl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;bis(3-(dimethylamino)phenol);(4-formylphenyl)boronic acid
CID 159302622
[6-(dimethylamino)-9-(2-methylperoxycarbonyl-5-propanoylphenyl)xanthen-3-ylidene]-dimethylazanium
CID 177369329

Frequently Asked Questions

What is the IUPAC name of [6-(dimethylamino)-9-(4-ethylphenyl)xanthen-3-ylidene]-dimethylazanium?
The IUPAC name of [6-(dimethylamino)-9-(4-ethylphenyl)xanthen-3-ylidene]-dimethylazanium (CID 22946669) is [6-(dimethylamino)-9-(4-ethylphenyl)xanthen-3-ylidene]-dimethylazanium.
What is the SMILES notation for [6-(dimethylamino)-9-(4-ethylphenyl)xanthen-3-ylidene]-dimethylazanium?
The canonical SMILES for [6-(dimethylamino)-9-(4-ethylphenyl)xanthen-3-ylidene]-dimethylazanium is CCc1ccc(-c2c3ccc(=[N+](C)C)cc-3oc3cc(N(C)C)ccc23)cc1.
What is the InChIKey of [6-(dimethylamino)-9-(4-ethylphenyl)xanthen-3-ylidene]-dimethylazanium?
The InChIKey is KTEVGHZJAIBWKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N2O/c1-6-17-7-9-18(10-8-17)25-21-13-11-19(26(2)3)15-23(21)28-24-16-20(27(4)5)12-14-22(24)25/h7-16H,6H2,1-5H3/q+1.
What are the key properties of [6-(dimethylamino)-9-(4-ethylphenyl)xanthen-3-ylidene]-dimethylazanium?
[6-(dimethylamino)-9-(4-ethylphenyl)xanthen-3-ylidene]-dimethylazanium has a molecular weight of 371.50 g/mol, XLogP of 4.86, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(dimethylamino)-9-(4-ethylphenyl)xanthen-3-ylidene]-dimethylazanium is sourced from PubChem (CID 22946669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).