2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-4-(2-ethenylsulfonylethylcarbamoyl)benzoate

C33H37N3O6S — CID 54591269

IUPAC2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-4-(2-ethenylsulfonylethylcarbamoyl)benzoate
SMILESC=CS(=O)(=O)CCNC(=O)c1ccc(C(=O)[O-])c(-c2c3ccc(=[N+](CC)CC)cc-3oc3cc(N(CC)CC)ccc23)c1
InChIInChI=1S/C33H37N3O6S/c1-6-35(7-2)23-12-15-26-29(20-23)42-30-21-24(36(8-3)9-4)13-16-27(30)31(26)28-19-22(11-14-25(28)33(38)39)32(37)34-17-18-43(40,41)10-5/h10-16,19-21H,5-9,17-18H2,1-4H3,(H-,34,37,38,39)
InChIKeyXLQUCLKLGSZMBA-UHFFFAOYSA-N
MW603.74 g/mol
LogP3.51
Rot. Bonds12

About 2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-4-(2-ethenylsulfonylethylcarbamoyl)benzoate

2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-4-(2-ethenylsulfonylethylcarbamoyl)benzoate (PubChem CID 54591269) has the molecular formula C33H37N3O6S and a molecular weight of 603.74 g/mol. Its IUPAC name is 2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-4-(2-ethenylsulfonylethylcarbamoyl)benzoate.

Molecular Properties

Compound Name2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-4-(2-ethenylsulfonylethylcarbamoyl)benzoate
PubChem CID54591269
Molecular FormulaC33H37N3O6S
Molecular Weight603.74 g/mol
Exact Mass603.24
IUPAC Name2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-4-(2-ethenylsulfonylethylcarbamoyl)benzoate
SMILESC=CS(=O)(=O)CCNC(=O)c1ccc(C(=O)[O-])c(-c2c3ccc(=[N+](CC)CC)cc-3oc3cc(N(CC)CC)ccc23)c1
InChIInChI=1S/C33H37N3O6S/c1-6-35(7-2)23-12-15-26-29(20-23)42-30-21-24(36(8-3)9-4)13-16-27(30)31(26)28-19-22(11-14-25(28)33(38)39)32(37)34-17-18-43(40,41)10-5/h10-16,19-21H,5-9,17-18H2,1-4H3,(H-,34,37,38,39)
InChIKeyXLQUCLKLGSZMBA-UHFFFAOYSA-N
XLogP3.51
TPSA122.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.74
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

disodium;2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]terephthalate
CID 101124829
2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-5-[[6-(2-ethenylsulfonylethylamino)-6-oxohexyl]sulfamoyl]benzenesulfonate
CID 54591344
2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-4-nitrobenzoate;hydrochloride
CID 138400364
disodium;4-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzene-1,3-dicarboxylate;hydroxylamine
CID 144937716
2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoate;perchloric acid
CID 170844072
[9-[2-(2-aminoethylcarbamoyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 15487029
2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoate;hydroxy-oxido-oxosilane;molybdenum(2+);hydroxide;trihydrate
CID 138400378
4-[[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]-methylamino]butan-1-olate
CID 25068810
[9-(4-chlorosulfonyl-2-sulfanylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 122696546
4-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzene-1,3-disulfonate;hydron
CID 154730799
[9-[4-(2-carboxyethylsulfamoyl)-2-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 58445145
[9-(2-carbamoylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 118912539

Frequently Asked Questions

What is the IUPAC name of 2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-4-(2-ethenylsulfonylethylcarbamoyl)benzoate?
The IUPAC name of 2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-4-(2-ethenylsulfonylethylcarbamoyl)benzoate (CID 54591269) is 2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-4-(2-ethenylsulfonylethylcarbamoyl)benzoate.
What is the SMILES notation for 2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-4-(2-ethenylsulfonylethylcarbamoyl)benzoate?
The canonical SMILES for 2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-4-(2-ethenylsulfonylethylcarbamoyl)benzoate is C=CS(=O)(=O)CCNC(=O)c1ccc(C(=O)[O-])c(-c2c3ccc(=[N+](CC)CC)cc-3oc3cc(N(CC)CC)ccc23)c1.
What is the InChIKey of 2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-4-(2-ethenylsulfonylethylcarbamoyl)benzoate?
The InChIKey is XLQUCLKLGSZMBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N3O6S/c1-6-35(7-2)23-12-15-26-29(20-23)42-30-21-24(36(8-3)9-4)13-16-27(30)31(26)28-19-22(11-14-25(28)33(38)39)32(37)34-17-18-43(40,41)10-5/h10-16,19-21H,5-9,17-18H2,1-4H3,(H-,34,37,38,39).
What are the key properties of 2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-4-(2-ethenylsulfonylethylcarbamoyl)benzoate?
2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-4-(2-ethenylsulfonylethylcarbamoyl)benzoate has a molecular weight of 603.74 g/mol, XLogP of 3.51, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-4-(2-ethenylsulfonylethylcarbamoyl)benzoate is sourced from PubChem (CID 54591269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).