diethyl-[6-(ethylamino)-9-(2-methylphenyl)xanthen-3-ylidene]azanium

C26H29N2O+ — CID 144765228

IUPACdiethyl-[6-(ethylamino)-9-(2-methylphenyl)xanthen-3-ylidene]azanium
SMILESCCNc1ccc2c(-c3ccccc3C)c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIInChI=1S/C26H28N2O/c1-5-27-19-12-14-22-24(16-19)29-25-17-20(28(6-2)7-3)13-15-23(25)26(22)21-11-9-8-10-18(21)4/h8-17H,5-7H2,1-4H3/p+1
InChIKeyASVSCTOUXDWSDZ-UHFFFAOYSA-O
MW385.53 g/mol
LogP5.76
Rot. Bonds5

About diethyl-[6-(ethylamino)-9-(2-methylphenyl)xanthen-3-ylidene]azanium

diethyl-[6-(ethylamino)-9-(2-methylphenyl)xanthen-3-ylidene]azanium (PubChem CID 144765228) has the molecular formula C26H29N2O+ and a molecular weight of 385.53 g/mol. Its IUPAC name is diethyl-[6-(ethylamino)-9-(2-methylphenyl)xanthen-3-ylidene]azanium.

Molecular Properties

Compound Namediethyl-[6-(ethylamino)-9-(2-methylphenyl)xanthen-3-ylidene]azanium
PubChem CID144765228
Molecular FormulaC26H29N2O+
Molecular Weight385.53 g/mol
Exact Mass385.23
IUPAC Namediethyl-[6-(ethylamino)-9-(2-methylphenyl)xanthen-3-ylidene]azanium
SMILESCCNc1ccc2c(-c3ccccc3C)c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIInChI=1S/C26H28N2O/c1-5-27-19-12-14-22-24(16-19)29-25-17-20(28(6-2)7-3)13-15-23(25)26(22)21-11-9-8-10-18(21)4/h8-17H,5-7H2,1-4H3/p+1
InChIKeyASVSCTOUXDWSDZ-UHFFFAOYSA-O
XLogP5.76
TPSA28.18 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.53
LogP ≤ 55.76
H-Bond Donors ≤ 51
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

[7-anilino-9-(2-carboxyphenyl)-6-methylxanthen-3-ylidene]-diethylazanium
CID 162019975
[6-(diethylamino)-9-(2-formyloxyphenyl)xanthen-3-ylidene]-diethylazanium
CID 145186892
[6-(diethylamino)-9-(2-hydroperoxyphenyl)xanthen-3-ylidene]-diethylazanium
CID 129107919
[6-[(2,6-dimethylphenyl)methyl]-9-(2-sulfophenyl)xanthen-3-ylidene]-dipropylazanium
CID 58445122
diethyl-[9-[2-[4-hydroxybutyl(methyl)carbamoyl]phenyl]-6-methylxanthen-3-ylidene]azanium
CID 58174024
[9-(2-carbamoylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 118912539
2-[3-(ethylamino)-6-ethyliminoxanthen-9-yl]benzoate;molybdenum(2+);hydroxide;trihydrate
CID 170847356
[6-(diethylamino)-9-(2-methylphenyl)xanthen-3-ylidene]-[2-[[4-[[4-[2-[[6-(diethylamino)-9-(2-methylphenyl)xanthen-3-ylidene]-ethylazaniumyl]ethoxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamoyloxy]ethyl]-ethylazanium
CID 134338370
bis([9-(2-carboxyphenyl)-6-(ethylamino)xanthen-3-ylidene]-ethylazanium);dioxido(oxo)silane
CID 139595415
[9-[2-(2-aminoethylcarbamoyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 15487029
2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoate;perchloric acid
CID 170844072
[9-(2-carboxyphenyl)-6-[(3,3-dihydroxy-2-methylpropyl)amino]xanthen-3-ylidene]-dimethylazanium
CID 54134167

Frequently Asked Questions

What is the IUPAC name of diethyl-[6-(ethylamino)-9-(2-methylphenyl)xanthen-3-ylidene]azanium?
The IUPAC name of diethyl-[6-(ethylamino)-9-(2-methylphenyl)xanthen-3-ylidene]azanium (CID 144765228) is diethyl-[6-(ethylamino)-9-(2-methylphenyl)xanthen-3-ylidene]azanium.
What is the SMILES notation for diethyl-[6-(ethylamino)-9-(2-methylphenyl)xanthen-3-ylidene]azanium?
The canonical SMILES for diethyl-[6-(ethylamino)-9-(2-methylphenyl)xanthen-3-ylidene]azanium is CCNc1ccc2c(-c3ccccc3C)c3ccc(=[N+](CC)CC)cc-3oc2c1.
What is the InChIKey of diethyl-[6-(ethylamino)-9-(2-methylphenyl)xanthen-3-ylidene]azanium?
The InChIKey is ASVSCTOUXDWSDZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H28N2O/c1-5-27-19-12-14-22-24(16-19)29-25-17-20(28(6-2)7-3)13-15-23(25)26(22)21-11-9-8-10-18(21)4/h8-17H,5-7H2,1-4H3/p+1.
What are the key properties of diethyl-[6-(ethylamino)-9-(2-methylphenyl)xanthen-3-ylidene]azanium?
diethyl-[6-(ethylamino)-9-(2-methylphenyl)xanthen-3-ylidene]azanium has a molecular weight of 385.53 g/mol, XLogP of 5.76, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[6-(ethylamino)-9-(2-methylphenyl)xanthen-3-ylidene]azanium is sourced from PubChem (CID 144765228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).