2-[3-butan-2-ylimino-6-(diethylamino)xanthen-9-yl]benzoic acid

C28H30N2O3 — CID 71206487

IUPAC2-[3-butan-2-ylimino-6-(diethylamino)xanthen-9-yl]benzoic acid
SMILESCCC(C)/N=c1\ccc2c(-c3ccccc3C(=O)O)c3ccc(N(CC)CC)cc3oc-2c1
InChIInChI=1S/C28H30N2O3/c1-5-18(4)29-19-12-14-23-25(16-19)33-26-17-20(30(6-2)7-3)13-15-24(26)27(23)21-10-8-9-11-22(21)28(31)32/h8-18H,5-7H2,1-4H3,(H,31,32)/b29-19+
InChIKeyQTJWBQSEWUMGLZ-VUTHCHCSSA-N
MW442.56 g/mol
LogP6.45
Rot. Bonds7

About 2-[3-butan-2-ylimino-6-(diethylamino)xanthen-9-yl]benzoic acid

2-[3-butan-2-ylimino-6-(diethylamino)xanthen-9-yl]benzoic acid (PubChem CID 71206487) has the molecular formula C28H30N2O3 and a molecular weight of 442.56 g/mol. Its IUPAC name is 2-[3-butan-2-ylimino-6-(diethylamino)xanthen-9-yl]benzoic acid.

Molecular Properties

Compound Name2-[3-butan-2-ylimino-6-(diethylamino)xanthen-9-yl]benzoic acid
PubChem CID71206487
Molecular FormulaC28H30N2O3
Molecular Weight442.56 g/mol
Exact Mass442.23
IUPAC Name2-[3-butan-2-ylimino-6-(diethylamino)xanthen-9-yl]benzoic acid
SMILESCCC(C)/N=c1\ccc2c(-c3ccccc3C(=O)O)c3ccc(N(CC)CC)cc3oc-2c1
InChIInChI=1S/C28H30N2O3/c1-5-18(4)29-19-12-14-23-25(16-19)33-26-17-20(30(6-2)7-3)13-15-24(26)27(23)21-10-8-9-11-22(21)28(31)32/h8-18H,5-7H2,1-4H3,(H,31,32)/b29-19+
InChIKeyQTJWBQSEWUMGLZ-VUTHCHCSSA-N
XLogP6.45
TPSA66.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.56
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(diethylamino)-6-ethyliminoxanthen-9-yl]benzoic acid;ethane
CID 142832415
[9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-dimethylazanium
CID 58120347
[9-(2-carboxyphenyl)-6-[ethyl(methyl)amino]xanthen-3-ylidene]-dimethylazanium
CID 168793597
tetrakis([9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium);dioxido(dioxo)molybdenum;dioxido(oxo)silane
CID 90474213
1-[2-[3-(aziridin-1-ium-1-ylidene)-6-(diethylamino)xanthen-9-yl]phenyl]ethanone
CID 145053886
[9-(2-carbamoylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 118912539
[6-(diethylamino)-9-[2-[[(2R)-1-hydroxypropan-2-yl]carbamoyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 101251572
2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoate;perchloric acid
CID 170844072
[6-(diethylamino)-9-[2-(4-methylpiperazine-1-carbonyl)phenyl]xanthen-3-ylidene]-diethylazanium chloride
CID 140863563
[6-(diethylamino)-9-[2-[3-(2-methylbutanoylamino)propoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 118638187
2-[14-(2-carboxyphenyl)-3,10-bis(diethylamino)chromeno[2,3-b]xanthene-5,12-diium-7-yl]benzoic acid
CID 132532187
[6-(diethylamino)-9-[2-[4-(9-methyldecanoyl)piperazine-1-carbonyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 118406141

Frequently Asked Questions

What is the IUPAC name of 2-[3-butan-2-ylimino-6-(diethylamino)xanthen-9-yl]benzoic acid?
The IUPAC name of 2-[3-butan-2-ylimino-6-(diethylamino)xanthen-9-yl]benzoic acid (CID 71206487) is 2-[3-butan-2-ylimino-6-(diethylamino)xanthen-9-yl]benzoic acid.
What is the SMILES notation for 2-[3-butan-2-ylimino-6-(diethylamino)xanthen-9-yl]benzoic acid?
The canonical SMILES for 2-[3-butan-2-ylimino-6-(diethylamino)xanthen-9-yl]benzoic acid is CCC(C)/N=c1\ccc2c(-c3ccccc3C(=O)O)c3ccc(N(CC)CC)cc3oc-2c1.
What is the InChIKey of 2-[3-butan-2-ylimino-6-(diethylamino)xanthen-9-yl]benzoic acid?
The InChIKey is QTJWBQSEWUMGLZ-VUTHCHCSSA-N. The full InChI is InChI=1S/C28H30N2O3/c1-5-18(4)29-19-12-14-23-25(16-19)33-26-17-20(30(6-2)7-3)13-15-24(26)27(23)21-10-8-9-11-22(21)28(31)32/h8-18H,5-7H2,1-4H3,(H,31,32)/b29-19+.
What are the key properties of 2-[3-butan-2-ylimino-6-(diethylamino)xanthen-9-yl]benzoic acid?
2-[3-butan-2-ylimino-6-(diethylamino)xanthen-9-yl]benzoic acid has a molecular weight of 442.56 g/mol, XLogP of 6.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-butan-2-ylimino-6-(diethylamino)xanthen-9-yl]benzoic acid is sourced from PubChem (CID 71206487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).