2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-5-[[6-(2-ethenylsulfonylethylamino)-6-oxohexyl]sulfamoyl]benzenesulfonate

C37H48N4O9S3 — CID 54591344

IUPAC2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-5-[[6-(2-ethenylsulfonylethylamino)-6-oxohexyl]sulfamoyl]benzenesulfonate
SMILESC=CS(=O)(=O)CCNC(=O)CCCCCNS(=O)(=O)c1ccc(-c2c3ccc(=[N+](CC)CC)cc-3oc3cc(N(CC)CC)ccc23)c(S(=O)(=O)[O-])c1
InChIInChI=1S/C37H48N4O9S3/c1-6-40(7-2)27-15-18-30-33(24-27)50-34-25-28(41(8-3)9-4)16-19-31(34)37(30)32-20-17-29(26-35(32)53(47,48)49)52(45,46)39-21-13-11-12-14-36(42)38-22-23-51(43,44)10-5/h10,15-20,24-26,39H,5-9,11-14,21-23H2,1-4H3,(H-,38,42,47,48,49)
InChIKeyHLMTUVBEUMXWPS-UHFFFAOYSA-N
MW789.01 g/mol
LogP4.28
Rot. Bonds19

About 2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-5-[[6-(2-ethenylsulfonylethylamino)-6-oxohexyl]sulfamoyl]benzenesulfonate

2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-5-[[6-(2-ethenylsulfonylethylamino)-6-oxohexyl]sulfamoyl]benzenesulfonate (PubChem CID 54591344) has the molecular formula C37H48N4O9S3 and a molecular weight of 789.01 g/mol. Its IUPAC name is 2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-5-[[6-(2-ethenylsulfonylethylamino)-6-oxohexyl]sulfamoyl]benzenesulfonate.

Molecular Properties

Compound Name2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-5-[[6-(2-ethenylsulfonylethylamino)-6-oxohexyl]sulfamoyl]benzenesulfonate
PubChem CID54591344
Molecular FormulaC37H48N4O9S3
Molecular Weight789.01 g/mol
Exact Mass788.26
IUPAC Name2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-5-[[6-(2-ethenylsulfonylethylamino)-6-oxohexyl]sulfamoyl]benzenesulfonate
SMILESC=CS(=O)(=O)CCNC(=O)CCCCCNS(=O)(=O)c1ccc(-c2c3ccc(=[N+](CC)CC)cc-3oc3cc(N(CC)CC)ccc23)c(S(=O)(=O)[O-])c1
InChIInChI=1S/C37H48N4O9S3/c1-6-40(7-2)27-15-18-30-33(24-27)50-34-25-28(41(8-3)9-4)16-19-31(34)37(30)32-20-17-29(26-35(32)53(47,48)49)52(45,46)39-21-13-11-12-14-36(42)38-22-23-51(43,44)10-5/h10,15-20,24-26,39H,5-9,11-14,21-23H2,1-4H3,(H-,38,42,47,48,49)
InChIKeyHLMTUVBEUMXWPS-UHFFFAOYSA-N
XLogP4.28
TPSA186.00 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500789.01
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[6-(diethylamino)-9-[4-[(6-methoxy-6-oxohexyl)sulfamoyl]-2-sulfophenyl]xanthen-3-ylidene]-diethylazanium
CID 87583908
[9-[4-(6-aminohexylsulfamoyl)-2-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 21299341
5-[3-[4-(3-aminopropylamino)butylamino]propylsulfamoyl]-2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzenesulfonate
CID 45272112
[9-[4-(2-carboxyethylsulfamoyl)-2-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 58445145
4-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzene-1,3-disulfonate;hydron
CID 154730799
2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-5-[2-(2-methylprop-2-enoyloxy)ethylsulfamoyl]benzenesulfonate
CID 177403555
2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-5-(3-imidazol-1-ylpropylsulfamoyl)benzenesulfonate
CID 58729516
2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-4-(2-ethenylsulfonylethylcarbamoyl)benzoate
CID 54591269
[9-[2-[3-[4-(3-aminopropylamino)butylamino]propylsulfamoyl]-4-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 45271211
[6-(diethylamino)-9-[4-[(1-methoxy-1-oxopropan-2-yl)sulfamoyl]-2-sulfophenyl]xanthen-3-ylidene]-diethylazanium
CID 132562068
5-[(1-amino-1-oxo-3-phenylpropan-2-yl)sulfamoyl]-2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzenesulfonate
CID 58992328
5-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]sulfamoyl]-2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzenesulfonate
CID 58992332

Frequently Asked Questions

What is the IUPAC name of 2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-5-[[6-(2-ethenylsulfonylethylamino)-6-oxohexyl]sulfamoyl]benzenesulfonate?
The IUPAC name of 2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-5-[[6-(2-ethenylsulfonylethylamino)-6-oxohexyl]sulfamoyl]benzenesulfonate (CID 54591344) is 2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-5-[[6-(2-ethenylsulfonylethylamino)-6-oxohexyl]sulfamoyl]benzenesulfonate.
What is the SMILES notation for 2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-5-[[6-(2-ethenylsulfonylethylamino)-6-oxohexyl]sulfamoyl]benzenesulfonate?
The canonical SMILES for 2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-5-[[6-(2-ethenylsulfonylethylamino)-6-oxohexyl]sulfamoyl]benzenesulfonate is C=CS(=O)(=O)CCNC(=O)CCCCCNS(=O)(=O)c1ccc(-c2c3ccc(=[N+](CC)CC)cc-3oc3cc(N(CC)CC)ccc23)c(S(=O)(=O)[O-])c1.
What is the InChIKey of 2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-5-[[6-(2-ethenylsulfonylethylamino)-6-oxohexyl]sulfamoyl]benzenesulfonate?
The InChIKey is HLMTUVBEUMXWPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48N4O9S3/c1-6-40(7-2)27-15-18-30-33(24-27)50-34-25-28(41(8-3)9-4)16-19-31(34)37(30)32-20-17-29(26-35(32)53(47,48)49)52(45,46)39-21-13-11-12-14-36(42)38-22-23-51(43,44)10-5/h10,15-20,24-26,39H,5-9,11-14,21-23H2,1-4H3,(H-,38,42,47,48,49).
What are the key properties of 2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-5-[[6-(2-ethenylsulfonylethylamino)-6-oxohexyl]sulfamoyl]benzenesulfonate?
2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-5-[[6-(2-ethenylsulfonylethylamino)-6-oxohexyl]sulfamoyl]benzenesulfonate has a molecular weight of 789.01 g/mol, XLogP of 4.28, 19 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-5-[[6-(2-ethenylsulfonylethylamino)-6-oxohexyl]sulfamoyl]benzenesulfonate is sourced from PubChem (CID 54591344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).