2-[3-[2-acetyloxyethyl(ethyl)azaniumylidene]-6-[ethenyl(ethyl)amino]xanthen-9-yl]benzoate

C30H30N2O5 — CID 20746162

IUPAC2-[3-[2-acetyloxyethyl(ethyl)azaniumylidene]-6-[ethenyl(ethyl)amino]xanthen-9-yl]benzoate
SMILESC=CN(CC)c1ccc2c(-c3ccccc3C(=O)[O-])c3cc/c(=[N+](/CC)CCOC(C)=O)cc-3oc2c1
InChIInChI=1S/C30H30N2O5/c1-5-31(6-2)21-12-14-25-27(18-21)37-28-19-22(32(7-3)16-17-36-20(4)33)13-15-26(28)29(25)23-10-8-9-11-24(23)30(34)35/h5,8-15,18-19H,1,6-7,16-17H2,2-4H3
InChIKeyCBVHPTOPQRLLOH-UHFFFAOYSA-N
MW498.58 g/mol
LogP3.89
Rot. Bonds9

About 2-[3-[2-acetyloxyethyl(ethyl)azaniumylidene]-6-[ethenyl(ethyl)amino]xanthen-9-yl]benzoate

2-[3-[2-acetyloxyethyl(ethyl)azaniumylidene]-6-[ethenyl(ethyl)amino]xanthen-9-yl]benzoate (PubChem CID 20746162) has the molecular formula C30H30N2O5 and a molecular weight of 498.58 g/mol. Its IUPAC name is 2-[3-[2-acetyloxyethyl(ethyl)azaniumylidene]-6-[ethenyl(ethyl)amino]xanthen-9-yl]benzoate.

Molecular Properties

Compound Name2-[3-[2-acetyloxyethyl(ethyl)azaniumylidene]-6-[ethenyl(ethyl)amino]xanthen-9-yl]benzoate
PubChem CID20746162
Molecular FormulaC30H30N2O5
Molecular Weight498.58 g/mol
Exact Mass498.22
IUPAC Name2-[3-[2-acetyloxyethyl(ethyl)azaniumylidene]-6-[ethenyl(ethyl)amino]xanthen-9-yl]benzoate
SMILESC=CN(CC)c1ccc2c(-c3ccccc3C(=O)[O-])c3cc/c(=[N+](/CC)CCOC(C)=O)cc-3oc2c1
InChIInChI=1S/C30H30N2O5/c1-5-31(6-2)21-12-14-25-27(18-21)37-28-19-22(32(7-3)16-17-36-20(4)33)13-15-26(28)29(25)23-10-8-9-11-24(23)30(34)35/h5,8-15,18-19H,1,6-7,16-17H2,2-4H3
InChIKeyCBVHPTOPQRLLOH-UHFFFAOYSA-N
XLogP3.89
TPSA85.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoate;perchloric acid
CID 170844072
2-[3-[benzyl(ethenyl)amino]-6-[benzyl-[2-(methylcarbamoyloxy)ethyl]azaniumylidene]xanthen-9-yl]benzoate;octadecylcarbamic acid
CID 90854592
[9-(2-carbamoylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 118912539
2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoate;hydroxy-oxido-oxosilane;molybdenum(2+);hydroxide;trihydrate
CID 138400378
acetic acid;2-[3-[2-acetyloxyethyl(benzyl)azaniumylidene]-6-[benzyl(ethenyl)amino]xanthen-9-yl]benzoate;2-acetyloxyethyl-benzyl-[6-[benzyl(ethenyl)amino]-9-(2-carboxyphenyl)xanthen-3-ylidene]azanium;2-[benzyl-[6'-[benzyl(ethenyl)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]ethyl acetate;methane
CID 158625277
[9-(2-butoxycarbonylphenyl)-6-[ethyl(2-methoxyethyl)amino]xanthen-3-ylidene]-ethyl-(2-methoxyethyl)azanium
CID 118638227
2-[3-(dioctylamino)-6-dioctylazaniumylidenexanthen-9-yl]benzoate
CID 20760987
CID 175727431
CID 175727431
[6-(diethylamino)-9-[2-[5-(2-methylprop-2-enoyloxy)pentoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 121288262
[6-(diethylamino)-9-[2-(5-methoxypentoxycarbonyl)phenyl]xanthen-3-ylidene]-diethylazanium
CID 121288265
disodium;4-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzene-1,3-dicarboxylate;hydroxylamine
CID 144937716
[9-(2-carboxyphenyl)-6-[ethenyl-[2-(octadecylcarbamoyloxy)ethyl]amino]xanthen-3-ylidene]-[2-[1-(octadecylamino)ethenoxy]ethyl]-[2-(octadecylcarbamoyloxy)ethyl]azanium;octadecylcarbamic acid
CID 91043182

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-acetyloxyethyl(ethyl)azaniumylidene]-6-[ethenyl(ethyl)amino]xanthen-9-yl]benzoate?
The IUPAC name of 2-[3-[2-acetyloxyethyl(ethyl)azaniumylidene]-6-[ethenyl(ethyl)amino]xanthen-9-yl]benzoate (CID 20746162) is 2-[3-[2-acetyloxyethyl(ethyl)azaniumylidene]-6-[ethenyl(ethyl)amino]xanthen-9-yl]benzoate.
What is the SMILES notation for 2-[3-[2-acetyloxyethyl(ethyl)azaniumylidene]-6-[ethenyl(ethyl)amino]xanthen-9-yl]benzoate?
The canonical SMILES for 2-[3-[2-acetyloxyethyl(ethyl)azaniumylidene]-6-[ethenyl(ethyl)amino]xanthen-9-yl]benzoate is C=CN(CC)c1ccc2c(-c3ccccc3C(=O)[O-])c3cc/c(=[N+](/CC)CCOC(C)=O)cc-3oc2c1.
What is the InChIKey of 2-[3-[2-acetyloxyethyl(ethyl)azaniumylidene]-6-[ethenyl(ethyl)amino]xanthen-9-yl]benzoate?
The InChIKey is CBVHPTOPQRLLOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O5/c1-5-31(6-2)21-12-14-25-27(18-21)37-28-19-22(32(7-3)16-17-36-20(4)33)13-15-26(28)29(25)23-10-8-9-11-24(23)30(34)35/h5,8-15,18-19H,1,6-7,16-17H2,2-4H3.
What are the key properties of 2-[3-[2-acetyloxyethyl(ethyl)azaniumylidene]-6-[ethenyl(ethyl)amino]xanthen-9-yl]benzoate?
2-[3-[2-acetyloxyethyl(ethyl)azaniumylidene]-6-[ethenyl(ethyl)amino]xanthen-9-yl]benzoate has a molecular weight of 498.58 g/mol, XLogP of 3.89, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-acetyloxyethyl(ethyl)azaniumylidene]-6-[ethenyl(ethyl)amino]xanthen-9-yl]benzoate is sourced from PubChem (CID 20746162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).