[6-(dimethylamino)-9-(2,5-dimethylphenyl)xanthen-3-ylidene]-dimethylazanium

C25H27N2O+ — CID 59821373

IUPAC[6-(dimethylamino)-9-(2,5-dimethylphenyl)xanthen-3-ylidene]-dimethylazanium
SMILESCc1ccc(C)c(-c2c3ccc(=[N+](C)C)cc-3oc3cc(N(C)C)ccc23)c1
InChIInChI=1S/C25H27N2O/c1-16-7-8-17(2)22(13-16)25-20-11-9-18(26(3)4)14-23(20)28-24-15-19(27(5)6)10-12-21(24)25/h7-15H,1-6H3/q+1
InChIKeyOKBNINRCECUSRX-UHFFFAOYSA-N
MW371.50 g/mol
LogP4.92
Rot. Bonds2

About [6-(dimethylamino)-9-(2,5-dimethylphenyl)xanthen-3-ylidene]-dimethylazanium

[6-(dimethylamino)-9-(2,5-dimethylphenyl)xanthen-3-ylidene]-dimethylazanium (PubChem CID 59821373) has the molecular formula C25H27N2O+ and a molecular weight of 371.50 g/mol. Its IUPAC name is [6-(dimethylamino)-9-(2,5-dimethylphenyl)xanthen-3-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[6-(dimethylamino)-9-(2,5-dimethylphenyl)xanthen-3-ylidene]-dimethylazanium
PubChem CID59821373
Molecular FormulaC25H27N2O+
Molecular Weight371.50 g/mol
Exact Mass371.21
IUPAC Name[6-(dimethylamino)-9-(2,5-dimethylphenyl)xanthen-3-ylidene]-dimethylazanium
SMILESCc1ccc(C)c(-c2c3ccc(=[N+](C)C)cc-3oc3cc(N(C)C)ccc23)c1
InChIInChI=1S/C25H27N2O/c1-16-7-8-17(2)22(13-16)25-20-11-9-18(26(3)4)14-23(20)28-24-15-19(27(5)6)10-12-21(24)25/h7-15H,1-6H3/q+1
InChIKeyOKBNINRCECUSRX-UHFFFAOYSA-N
XLogP4.92
TPSA19.39 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.50
LogP ≤ 54.92
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

[6-(dimethylamino)-9-methylxanthen-3-ylidene]-dimethylazanium
CID 123156518
CID 59839451
CID 59839451
[6-(dimethylamino)-9-(4-ethylphenyl)xanthen-3-ylidene]-dimethylazanium
CID 22946669
[9-[4-(chloromethyl)phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium bromide
CID 45267002
CID 175727431
CID 175727431
9-(2,5-dimethylphenyl)-6-methylxanthen-3-one
CID 159816999
[6-(dimethylamino)-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]-dimethylazanium
CID 5009757
[9-[2-(tert-butylsulfanylmethyl)phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 58013686
[9-(5-carbamoyl-2-carboxyphenyl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 100948894
2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-isothiocyanatobenzoate;hydrochloride
CID 138401270
5-chlorosulfonyl-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
CID 177399590
2-[2-[2-[2-[bis(carboxylatomethyl)amino]-5-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]phenoxy]ethoxy]-N-(carboxylatomethyl)-4-methylanilino]acetate
CID 58321364

Frequently Asked Questions

What is the IUPAC name of [6-(dimethylamino)-9-(2,5-dimethylphenyl)xanthen-3-ylidene]-dimethylazanium?
The IUPAC name of [6-(dimethylamino)-9-(2,5-dimethylphenyl)xanthen-3-ylidene]-dimethylazanium (CID 59821373) is [6-(dimethylamino)-9-(2,5-dimethylphenyl)xanthen-3-ylidene]-dimethylazanium.
What is the SMILES notation for [6-(dimethylamino)-9-(2,5-dimethylphenyl)xanthen-3-ylidene]-dimethylazanium?
The canonical SMILES for [6-(dimethylamino)-9-(2,5-dimethylphenyl)xanthen-3-ylidene]-dimethylazanium is Cc1ccc(C)c(-c2c3ccc(=[N+](C)C)cc-3oc3cc(N(C)C)ccc23)c1.
What is the InChIKey of [6-(dimethylamino)-9-(2,5-dimethylphenyl)xanthen-3-ylidene]-dimethylazanium?
The InChIKey is OKBNINRCECUSRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N2O/c1-16-7-8-17(2)22(13-16)25-20-11-9-18(26(3)4)14-23(20)28-24-15-19(27(5)6)10-12-21(24)25/h7-15H,1-6H3/q+1.
What are the key properties of [6-(dimethylamino)-9-(2,5-dimethylphenyl)xanthen-3-ylidene]-dimethylazanium?
[6-(dimethylamino)-9-(2,5-dimethylphenyl)xanthen-3-ylidene]-dimethylazanium has a molecular weight of 371.50 g/mol, XLogP of 4.92, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(dimethylamino)-9-(2,5-dimethylphenyl)xanthen-3-ylidene]-dimethylazanium is sourced from PubChem (CID 59821373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).