1-[2-[3-(aziridin-1-ium-1-ylidene)-6-(diethylamino)xanthen-9-yl]phenyl]ethanone

C27H27N2O2+ — CID 145053886

IUPAC1-[2-[3-(aziridin-1-ium-1-ylidene)-6-(diethylamino)xanthen-9-yl]phenyl]ethanone
SMILESCCN(CC)c1ccc2c(-c3ccccc3C(C)=O)c3ccc(=[N+]4CC4)cc-3oc2c1
InChIInChI=1S/C27H27N2O2/c1-4-28(5-2)19-10-12-23-25(16-19)31-26-17-20(29-14-15-29)11-13-24(26)27(23)22-9-7-6-8-21(22)18(3)30/h6-13,16-17H,4-5,14-15H2,1-3H3/q+1
InChIKeyBMNUYKHDVVGAIQ-UHFFFAOYSA-N
MW411.53 g/mol
LogP5.04
Rot. Bonds5

About 1-[2-[3-(aziridin-1-ium-1-ylidene)-6-(diethylamino)xanthen-9-yl]phenyl]ethanone

1-[2-[3-(aziridin-1-ium-1-ylidene)-6-(diethylamino)xanthen-9-yl]phenyl]ethanone (PubChem CID 145053886) has the molecular formula C27H27N2O2+ and a molecular weight of 411.53 g/mol. Its IUPAC name is 1-[2-[3-(aziridin-1-ium-1-ylidene)-6-(diethylamino)xanthen-9-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-[3-(aziridin-1-ium-1-ylidene)-6-(diethylamino)xanthen-9-yl]phenyl]ethanone
PubChem CID145053886
Molecular FormulaC27H27N2O2+
Molecular Weight411.53 g/mol
Exact Mass411.21
IUPAC Name1-[2-[3-(aziridin-1-ium-1-ylidene)-6-(diethylamino)xanthen-9-yl]phenyl]ethanone
SMILESCCN(CC)c1ccc2c(-c3ccccc3C(C)=O)c3ccc(=[N+]4CC4)cc-3oc2c1
InChIInChI=1S/C27H27N2O2/c1-4-28(5-2)19-10-12-23-25(16-19)31-26-17-20(29-14-15-29)11-13-24(26)27(23)22-9-7-6-8-21(22)18(3)30/h6-13,16-17H,4-5,14-15H2,1-3H3/q+1
InChIKeyBMNUYKHDVVGAIQ-UHFFFAOYSA-N
XLogP5.04
TPSA36.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.53
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-[[2-[3-(diethylamino)-6-piperidin-1-ium-1-ylidenexanthen-9-yl]benzoyl]-methylamino]ethyl 2-methylprop-2-enoate
CID 135141637
[9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-dimethylazanium
CID 58120347
2-[3-(diethylamino)-6-ethyliminoxanthen-9-yl]benzoic acid;ethane
CID 142832415
[9-(2-carbamoylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 118912539
2-(3-methoxy-6-pyrrolidin-1-ium-1-ylidenexanthen-9-yl)benzoic acid
CID 132537744
2-[3-butan-2-ylimino-6-(diethylamino)xanthen-9-yl]benzoic acid
CID 71206487
2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]benzoic acid;carbon dioxide
CID 159243525
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
[9-[2-(2-aminoethylcarbamoyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 15487029
[9-(2-carboxyphenyl)-6-[ethyl(methyl)amino]xanthen-3-ylidene]-dimethylazanium
CID 168793597
2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoate;hydroxy-oxido-oxosilane;molybdenum(2+);hydroxide;trihydrate
CID 138400378

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(aziridin-1-ium-1-ylidene)-6-(diethylamino)xanthen-9-yl]phenyl]ethanone?
The IUPAC name of 1-[2-[3-(aziridin-1-ium-1-ylidene)-6-(diethylamino)xanthen-9-yl]phenyl]ethanone (CID 145053886) is 1-[2-[3-(aziridin-1-ium-1-ylidene)-6-(diethylamino)xanthen-9-yl]phenyl]ethanone.
What is the SMILES notation for 1-[2-[3-(aziridin-1-ium-1-ylidene)-6-(diethylamino)xanthen-9-yl]phenyl]ethanone?
The canonical SMILES for 1-[2-[3-(aziridin-1-ium-1-ylidene)-6-(diethylamino)xanthen-9-yl]phenyl]ethanone is CCN(CC)c1ccc2c(-c3ccccc3C(C)=O)c3ccc(=[N+]4CC4)cc-3oc2c1.
What is the InChIKey of 1-[2-[3-(aziridin-1-ium-1-ylidene)-6-(diethylamino)xanthen-9-yl]phenyl]ethanone?
The InChIKey is BMNUYKHDVVGAIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N2O2/c1-4-28(5-2)19-10-12-23-25(16-19)31-26-17-20(29-14-15-29)11-13-24(26)27(23)22-9-7-6-8-21(22)18(3)30/h6-13,16-17H,4-5,14-15H2,1-3H3/q+1.
What are the key properties of 1-[2-[3-(aziridin-1-ium-1-ylidene)-6-(diethylamino)xanthen-9-yl]phenyl]ethanone?
1-[2-[3-(aziridin-1-ium-1-ylidene)-6-(diethylamino)xanthen-9-yl]phenyl]ethanone has a molecular weight of 411.53 g/mol, XLogP of 5.04, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(aziridin-1-ium-1-ylidene)-6-(diethylamino)xanthen-9-yl]phenyl]ethanone is sourced from PubChem (CID 145053886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).