[9-(2-carboxyphenyl)-2,6,7-trimethylxanthen-3-ylidene]-ethylazanium

C25H24NO3+ — CID 58174035

IUPAC[9-(2-carboxyphenyl)-2,6,7-trimethylxanthen-3-ylidene]-ethylazanium
SMILESCC/[NH+]=c1\cc2oc3cc(C)c(C)cc3c(-c3ccccc3C(=O)O)c-2cc1C
InChIInChI=1S/C25H23NO3/c1-5-26-21-13-23-20(11-16(21)4)24(17-8-6-7-9-18(17)25(27)28)19-10-14(2)15(3)12-22(19)29-23/h6-13H,5H2,1-4H3,(H,27,28)/p+1/b26-21+
InChIKeyPBZNCTYYXJZREU-YYADALCUSA-O
MW386.47 g/mol
LogP3.83
Rot. Bonds3

About [9-(2-carboxyphenyl)-2,6,7-trimethylxanthen-3-ylidene]-ethylazanium

[9-(2-carboxyphenyl)-2,6,7-trimethylxanthen-3-ylidene]-ethylazanium (PubChem CID 58174035) has the molecular formula C25H24NO3+ and a molecular weight of 386.47 g/mol. Its IUPAC name is [9-(2-carboxyphenyl)-2,6,7-trimethylxanthen-3-ylidene]-ethylazanium.

Molecular Properties

Compound Name[9-(2-carboxyphenyl)-2,6,7-trimethylxanthen-3-ylidene]-ethylazanium
PubChem CID58174035
Molecular FormulaC25H24NO3+
Molecular Weight386.47 g/mol
Exact Mass386.18
IUPAC Name[9-(2-carboxyphenyl)-2,6,7-trimethylxanthen-3-ylidene]-ethylazanium
SMILESCC/[NH+]=c1\cc2oc3cc(C)c(C)cc3c(-c3ccccc3C(=O)O)c-2cc1C
InChIInChI=1S/C25H23NO3/c1-5-26-21-13-23-20(11-16(21)4)24(17-8-6-7-9-18(17)25(27)28)19-10-14(2)15(3)12-22(19)29-23/h6-13H,5H2,1-4H3,(H,27,28)/p+1/b26-21+
InChIKeyPBZNCTYYXJZREU-YYADALCUSA-O
XLogP3.83
TPSA64.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [9-(2-carboxyphenyl)-2,6,7-trimethylxanthen-3-ylidene]-ethylazanium?
The IUPAC name of [9-(2-carboxyphenyl)-2,6,7-trimethylxanthen-3-ylidene]-ethylazanium (CID 58174035) is [9-(2-carboxyphenyl)-2,6,7-trimethylxanthen-3-ylidene]-ethylazanium.
What is the SMILES notation for [9-(2-carboxyphenyl)-2,6,7-trimethylxanthen-3-ylidene]-ethylazanium?
The canonical SMILES for [9-(2-carboxyphenyl)-2,6,7-trimethylxanthen-3-ylidene]-ethylazanium is CC/[NH+]=c1\cc2oc3cc(C)c(C)cc3c(-c3ccccc3C(=O)O)c-2cc1C.
What is the InChIKey of [9-(2-carboxyphenyl)-2,6,7-trimethylxanthen-3-ylidene]-ethylazanium?
The InChIKey is PBZNCTYYXJZREU-YYADALCUSA-O. The full InChI is InChI=1S/C25H23NO3/c1-5-26-21-13-23-20(11-16(21)4)24(17-8-6-7-9-18(17)25(27)28)19-10-14(2)15(3)12-22(19)29-23/h6-13H,5H2,1-4H3,(H,27,28)/p+1/b26-21+.
What are the key properties of [9-(2-carboxyphenyl)-2,6,7-trimethylxanthen-3-ylidene]-ethylazanium?
[9-(2-carboxyphenyl)-2,6,7-trimethylxanthen-3-ylidene]-ethylazanium has a molecular weight of 386.47 g/mol, XLogP of 3.83, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(2-carboxyphenyl)-2,6,7-trimethylxanthen-3-ylidene]-ethylazanium is sourced from PubChem (CID 58174035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).