2-[3-(ethylamino)-6-ethyliminoxanthen-9-yl]benzoate;molybdenum(2+);hydroxide;trihydrate

C24H28MoN2O7 — CID 170847356

IUPAC2-[3-(ethylamino)-6-ethyliminoxanthen-9-yl]benzoate;molybdenum(2+);hydroxide;trihydrate
SMILESCC/N=c1\ccc2c(-c3ccccc3C(=O)[O-])c3ccc(NCC)cc3oc-2c1.O.O.O.[Mo+2].[OH-]
InChIInChI=1S/C24H22N2O3.Mo.4H2O/c1-3-25-15-9-11-19-21(13-15)29-22-14-16(26-4-2)10-12-20(22)23(19)17-7-5-6-8-18(17)24(27)28;;;;;/h5-14,25H,3-4H2,1-2H3,(H,27,28);;4*1H2/q;+2;;;;/p-2/b26-16+;;;;;
InChIKeyFHLUICDOYZLKRE-YRXYNWTOSA-L
MW552.44 g/mol
LogP1.27
Rot. Bonds5

About 2-[3-(ethylamino)-6-ethyliminoxanthen-9-yl]benzoate;molybdenum(2+);hydroxide;trihydrate

2-[3-(ethylamino)-6-ethyliminoxanthen-9-yl]benzoate;molybdenum(2+);hydroxide;trihydrate (PubChem CID 170847356) has the molecular formula C24H28MoN2O7 and a molecular weight of 552.44 g/mol. Its IUPAC name is 2-[3-(ethylamino)-6-ethyliminoxanthen-9-yl]benzoate;molybdenum(2+);hydroxide;trihydrate.

Molecular Properties

Compound Name2-[3-(ethylamino)-6-ethyliminoxanthen-9-yl]benzoate;molybdenum(2+);hydroxide;trihydrate
PubChem CID170847356
Molecular FormulaC24H28MoN2O7
Molecular Weight552.44 g/mol
Exact Mass554.10
IUPAC Name2-[3-(ethylamino)-6-ethyliminoxanthen-9-yl]benzoate;molybdenum(2+);hydroxide;trihydrate
SMILESCC/N=c1\ccc2c(-c3ccccc3C(=O)[O-])c3ccc(NCC)cc3oc-2c1.O.O.O.[Mo+2].[OH-]
InChIInChI=1S/C24H22N2O3.Mo.4H2O/c1-3-25-15-9-11-19-21(13-15)29-22-14-16(26-4-2)10-12-20(22)23(19)17-7-5-6-8-18(17)24(27)28;;;;;/h5-14,25H,3-4H2,1-2H3,(H,27,28);;4*1H2/q;+2;;;;/p-2/b26-16+;;;;;
InChIKeyFHLUICDOYZLKRE-YRXYNWTOSA-L
XLogP1.27
TPSA202.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.44
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

butyl 2-[3-(ethylamino)-6-ethyliminoxanthen-9-yl]benzoate;hydrochloride
CID 68796811
2-[3-(diethylamino)-6-ethyliminoxanthen-9-yl]benzoic acid;ethane
CID 142832415
bis([9-(2-carboxyphenyl)-6-(ethylamino)xanthen-3-ylidene]-ethylazanium);dioxido(oxo)silane
CID 139595415
2-[4-[[2-[3-(ethylamino)-6-ethyliminoxanthen-9-yl]phenyl]sulfanylamino]sulfanyl-2,3,5,6-tetrafluorophenyl]sulfanylethyl prop-2-enoate
CID 144937602
disodium;2-(3-oxido-6-oxoxanthen-9-yl)benzoate;dihydrate
CID 43833461
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
cesium 2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate
CID 162459831
2-[3-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecylamino)-6-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecylimino)xanthen-9-yl]benzoic acid
CID 71723353
diethyl-[6-(ethylamino)-9-(2-methylphenyl)xanthen-3-ylidene]azanium
CID 144765228
disodium;iodomethane;2-(3-oxido-6-oxoxanthen-9-yl)benzoate
CID 134067319
2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoate;hydroxy-oxido-oxosilane;molybdenum(2+);hydroxide;trihydrate
CID 138400378
3-[[9-[2-(4-acetylpiperidine-1-carbonyl)phenyl]-6-(3-sulfopropylimino)xanthen-3-yl]amino]propane-1-sulfonic acid
CID 170260901

Frequently Asked Questions

What is the IUPAC name of 2-[3-(ethylamino)-6-ethyliminoxanthen-9-yl]benzoate;molybdenum(2+);hydroxide;trihydrate?
The IUPAC name of 2-[3-(ethylamino)-6-ethyliminoxanthen-9-yl]benzoate;molybdenum(2+);hydroxide;trihydrate (CID 170847356) is 2-[3-(ethylamino)-6-ethyliminoxanthen-9-yl]benzoate;molybdenum(2+);hydroxide;trihydrate.
What is the SMILES notation for 2-[3-(ethylamino)-6-ethyliminoxanthen-9-yl]benzoate;molybdenum(2+);hydroxide;trihydrate?
The canonical SMILES for 2-[3-(ethylamino)-6-ethyliminoxanthen-9-yl]benzoate;molybdenum(2+);hydroxide;trihydrate is CC/N=c1\ccc2c(-c3ccccc3C(=O)[O-])c3ccc(NCC)cc3oc-2c1.O.O.O.[Mo+2].[OH-].
What is the InChIKey of 2-[3-(ethylamino)-6-ethyliminoxanthen-9-yl]benzoate;molybdenum(2+);hydroxide;trihydrate?
The InChIKey is FHLUICDOYZLKRE-YRXYNWTOSA-L. The full InChI is InChI=1S/C24H22N2O3.Mo.4H2O/c1-3-25-15-9-11-19-21(13-15)29-22-14-16(26-4-2)10-12-20(22)23(19)17-7-5-6-8-18(17)24(27)28;;;;;/h5-14,25H,3-4H2,1-2H3,(H,27,28);;4*1H2/q;+2;;;;/p-2/b26-16+;;;;;.
What are the key properties of 2-[3-(ethylamino)-6-ethyliminoxanthen-9-yl]benzoate;molybdenum(2+);hydroxide;trihydrate?
2-[3-(ethylamino)-6-ethyliminoxanthen-9-yl]benzoate;molybdenum(2+);hydroxide;trihydrate has a molecular weight of 552.44 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(ethylamino)-6-ethyliminoxanthen-9-yl]benzoate;molybdenum(2+);hydroxide;trihydrate is sourced from PubChem (CID 170847356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).