[9-(2-carboxyphenyl)-6-[(3,3-dihydroxy-2-methylpropyl)amino]xanthen-3-ylidene]-dimethylazanium

C26H27N2O5+ — CID 54134167

IUPAC[9-(2-carboxyphenyl)-6-[(3,3-dihydroxy-2-methylpropyl)amino]xanthen-3-ylidene]-dimethylazanium
SMILESCC(CNc1ccc2c(-c3ccccc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1)C(O)O
InChIInChI=1S/C26H26N2O5/c1-15(25(29)30)14-27-16-8-10-20-22(12-16)33-23-13-17(28(2)3)9-11-21(23)24(20)18-6-4-5-7-19(18)26(31)32/h4-13,15,25,29-30H,14H2,1-3H3,(H,31,32)/p+1
InChIKeyXEBYSPWDWYUXRE-UHFFFAOYSA-O
MW447.51 g/mol
LogP3.29
Rot. Bonds6

About [9-(2-carboxyphenyl)-6-[(3,3-dihydroxy-2-methylpropyl)amino]xanthen-3-ylidene]-dimethylazanium

[9-(2-carboxyphenyl)-6-[(3,3-dihydroxy-2-methylpropyl)amino]xanthen-3-ylidene]-dimethylazanium (PubChem CID 54134167) has the molecular formula C26H27N2O5+ and a molecular weight of 447.51 g/mol. Its IUPAC name is [9-(2-carboxyphenyl)-6-[(3,3-dihydroxy-2-methylpropyl)amino]xanthen-3-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[9-(2-carboxyphenyl)-6-[(3,3-dihydroxy-2-methylpropyl)amino]xanthen-3-ylidene]-dimethylazanium
PubChem CID54134167
Molecular FormulaC26H27N2O5+
Molecular Weight447.51 g/mol
Exact Mass447.19
IUPAC Name[9-(2-carboxyphenyl)-6-[(3,3-dihydroxy-2-methylpropyl)amino]xanthen-3-ylidene]-dimethylazanium
SMILESCC(CNc1ccc2c(-c3ccccc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1)C(O)O
InChIInChI=1S/C26H26N2O5/c1-15(25(29)30)14-27-16-8-10-20-22(12-16)33-23-13-17(28(2)3)9-11-21(23)24(20)18-6-4-5-7-19(18)26(31)32/h4-13,15,25,29-30H,14H2,1-3H3,(H,31,32)/p+1
InChIKeyXEBYSPWDWYUXRE-UHFFFAOYSA-O
XLogP3.29
TPSA105.94 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 53.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [9-(2-carboxyphenyl)-6-[(3,3-dihydroxy-2-methylpropyl)amino]xanthen-3-ylidene]-dimethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-dimethylazanium
CID 58120347
[9-(2-carboxyphenyl)-6-[ethyl(methyl)amino]xanthen-3-ylidene]-dimethylazanium
CID 168793597
bis([9-(2-carboxyphenyl)-6-(ethylamino)xanthen-3-ylidene]-ethylazanium);dioxido(oxo)silane
CID 139595415
[6-(dimethylamino)-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]-dimethylazanium
CID 5009757
[9-(2-carboxyphenyl)-6-(octadecylamino)xanthen-3-ylidene]-octadecylazanium;methane
CID 158489804
CID 175727431
CID 175727431
[7-anilino-9-(2-carboxyphenyl)-6-methylxanthen-3-ylidene]-diethylazanium
CID 162019975
[9-[4-carboxy-2-(2-methylpropylcarbamoyl)phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 163933384
2-(3-tert-butyl-6-oxoxanthen-9-yl)benzoic acid
CID 135251123
[6-(4-arsono-N-methylanilino)-9-(2-carboxyphenyl)xanthen-3-ylidene]-(4-arsonophenyl)-methylazanium
CID 59467539
[9-(2-carboxyphenyl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;N-[(2R,3S)-2-methyl-4-oxooxetan-3-yl]-8-oxononanamide
CID 161205152
tetrakis([9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium);dioxido(dioxo)molybdenum;dioxido(oxo)silane
CID 90474213

Frequently Asked Questions

What is the IUPAC name of [9-(2-carboxyphenyl)-6-[(3,3-dihydroxy-2-methylpropyl)amino]xanthen-3-ylidene]-dimethylazanium?
The IUPAC name of [9-(2-carboxyphenyl)-6-[(3,3-dihydroxy-2-methylpropyl)amino]xanthen-3-ylidene]-dimethylazanium (CID 54134167) is [9-(2-carboxyphenyl)-6-[(3,3-dihydroxy-2-methylpropyl)amino]xanthen-3-ylidene]-dimethylazanium.
What is the SMILES notation for [9-(2-carboxyphenyl)-6-[(3,3-dihydroxy-2-methylpropyl)amino]xanthen-3-ylidene]-dimethylazanium?
The canonical SMILES for [9-(2-carboxyphenyl)-6-[(3,3-dihydroxy-2-methylpropyl)amino]xanthen-3-ylidene]-dimethylazanium is CC(CNc1ccc2c(-c3ccccc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1)C(O)O.
What is the InChIKey of [9-(2-carboxyphenyl)-6-[(3,3-dihydroxy-2-methylpropyl)amino]xanthen-3-ylidene]-dimethylazanium?
The InChIKey is XEBYSPWDWYUXRE-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H26N2O5/c1-15(25(29)30)14-27-16-8-10-20-22(12-16)33-23-13-17(28(2)3)9-11-21(23)24(20)18-6-4-5-7-19(18)26(31)32/h4-13,15,25,29-30H,14H2,1-3H3,(H,31,32)/p+1.
What are the key properties of [9-(2-carboxyphenyl)-6-[(3,3-dihydroxy-2-methylpropyl)amino]xanthen-3-ylidene]-dimethylazanium?
[9-(2-carboxyphenyl)-6-[(3,3-dihydroxy-2-methylpropyl)amino]xanthen-3-ylidene]-dimethylazanium has a molecular weight of 447.51 g/mol, XLogP of 3.29, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(2-carboxyphenyl)-6-[(3,3-dihydroxy-2-methylpropyl)amino]xanthen-3-ylidene]-dimethylazanium is sourced from PubChem (CID 54134167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).