2-[3-(diethylamino)-6-ethyliminoxanthen-9-yl]benzoic acid;ethane

C28H32N2O3 — CID 142832415

IUPAC2-[3-(diethylamino)-6-ethyliminoxanthen-9-yl]benzoic acid;ethane
SMILESCC.CC/N=c1\ccc2c(-c3ccccc3C(=O)O)c3ccc(N(CC)CC)cc3oc-2c1
InChIInChI=1S/C26H26N2O3.C2H6/c1-4-27-17-11-13-21-23(15-17)31-24-16-18(28(5-2)6-3)12-14-22(24)25(21)19-9-7-8-10-20(19)26(29)30;1-2/h7-16H,4-6H2,1-3H3,(H,29,30);1-2H3/b27-17+;
InChIKeyPYLYFMZZEFVLNC-ZKDABKAQSA-N
MW444.58 g/mol
LogP6.70
Rot. Bonds6

About 2-[3-(diethylamino)-6-ethyliminoxanthen-9-yl]benzoic acid;ethane

2-[3-(diethylamino)-6-ethyliminoxanthen-9-yl]benzoic acid;ethane (PubChem CID 142832415) has the molecular formula C28H32N2O3 and a molecular weight of 444.58 g/mol. Its IUPAC name is 2-[3-(diethylamino)-6-ethyliminoxanthen-9-yl]benzoic acid;ethane.

Molecular Properties

Compound Name2-[3-(diethylamino)-6-ethyliminoxanthen-9-yl]benzoic acid;ethane
PubChem CID142832415
Molecular FormulaC28H32N2O3
Molecular Weight444.58 g/mol
Exact Mass444.24
IUPAC Name2-[3-(diethylamino)-6-ethyliminoxanthen-9-yl]benzoic acid;ethane
SMILESCC.CC/N=c1\ccc2c(-c3ccccc3C(=O)O)c3ccc(N(CC)CC)cc3oc-2c1
InChIInChI=1S/C26H26N2O3.C2H6/c1-4-27-17-11-13-21-23(15-17)31-24-16-18(28(5-2)6-3)12-14-22(24)25(21)19-9-7-8-10-20(19)26(29)30;1-2/h7-16H,4-6H2,1-3H3,(H,29,30);1-2H3/b27-17+;
InChIKeyPYLYFMZZEFVLNC-ZKDABKAQSA-N
XLogP6.70
TPSA66.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.58
LogP ≤ 56.70
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-butan-2-ylimino-6-(diethylamino)xanthen-9-yl]benzoic acid
CID 71206487
[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
2-[3-(ethylamino)-6-ethyliminoxanthen-9-yl]benzoate;molybdenum(2+);hydroxide;trihydrate
CID 170847356
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
butyl 2-[3-(ethylamino)-6-ethyliminoxanthen-9-yl]benzoate;hydrochloride
CID 68796811
2-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctylamino)-6-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctylimino)xanthen-9-yl]benzoic acid;hydrochloride
CID 71723069
[9-[2-(2-aminoethylcarbamoyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 15487029

Frequently Asked Questions

What is the IUPAC name of 2-[3-(diethylamino)-6-ethyliminoxanthen-9-yl]benzoic acid;ethane?
The IUPAC name of 2-[3-(diethylamino)-6-ethyliminoxanthen-9-yl]benzoic acid;ethane (CID 142832415) is 2-[3-(diethylamino)-6-ethyliminoxanthen-9-yl]benzoic acid;ethane.
What is the SMILES notation for 2-[3-(diethylamino)-6-ethyliminoxanthen-9-yl]benzoic acid;ethane?
The canonical SMILES for 2-[3-(diethylamino)-6-ethyliminoxanthen-9-yl]benzoic acid;ethane is CC.CC/N=c1\ccc2c(-c3ccccc3C(=O)O)c3ccc(N(CC)CC)cc3oc-2c1.
What is the InChIKey of 2-[3-(diethylamino)-6-ethyliminoxanthen-9-yl]benzoic acid;ethane?
The InChIKey is PYLYFMZZEFVLNC-ZKDABKAQSA-N. The full InChI is InChI=1S/C26H26N2O3.C2H6/c1-4-27-17-11-13-21-23(15-17)31-24-16-18(28(5-2)6-3)12-14-22(24)25(21)19-9-7-8-10-20(19)26(29)30;1-2/h7-16H,4-6H2,1-3H3,(H,29,30);1-2H3/b27-17+;.
What are the key properties of 2-[3-(diethylamino)-6-ethyliminoxanthen-9-yl]benzoic acid;ethane?
2-[3-(diethylamino)-6-ethyliminoxanthen-9-yl]benzoic acid;ethane has a molecular weight of 444.58 g/mol, XLogP of 6.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(diethylamino)-6-ethyliminoxanthen-9-yl]benzoic acid;ethane is sourced from PubChem (CID 142832415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).