2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-5-(3-imidazol-1-ylpropylsulfamoyl)benzenesulfonate

C33H39N5O6S2 — CID 58729516

IUPAC2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-5-(3-imidazol-1-ylpropylsulfamoyl)benzenesulfonate
SMILESCCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NCCCn4ccnc4)cc3S(=O)(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIInChI=1S/C33H39N5O6S2/c1-5-37(6-2)24-10-13-27-30(20-24)44-31-21-25(38(7-3)8-4)11-14-28(31)33(27)29-15-12-26(22-32(29)46(41,42)43)45(39,40)35-16-9-18-36-19-17-34-23-36/h10-15,17,19-23,35H,5-9,16,18H2,1-4H3
InChIKeyFSJGWOPBXFYJGL-UHFFFAOYSA-N
MW665.84 g/mol
LogP4.33
Rot. Bonds13

About 2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-5-(3-imidazol-1-ylpropylsulfamoyl)benzenesulfonate

2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-5-(3-imidazol-1-ylpropylsulfamoyl)benzenesulfonate (PubChem CID 58729516) has the molecular formula C33H39N5O6S2 and a molecular weight of 665.84 g/mol. Its IUPAC name is 2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-5-(3-imidazol-1-ylpropylsulfamoyl)benzenesulfonate.

Molecular Properties

Compound Name2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-5-(3-imidazol-1-ylpropylsulfamoyl)benzenesulfonate
PubChem CID58729516
Molecular FormulaC33H39N5O6S2
Molecular Weight665.84 g/mol
Exact Mass665.23
IUPAC Name2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-5-(3-imidazol-1-ylpropylsulfamoyl)benzenesulfonate
SMILESCCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NCCCn4ccnc4)cc3S(=O)(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIInChI=1S/C33H39N5O6S2/c1-5-37(6-2)24-10-13-27-30(20-24)44-31-21-25(38(7-3)8-4)11-14-28(31)33(27)29-15-12-26(22-32(29)46(41,42)43)45(39,40)35-16-9-18-36-19-17-34-23-36/h10-15,17,19-23,35H,5-9,16,18H2,1-4H3
InChIKeyFSJGWOPBXFYJGL-UHFFFAOYSA-N
XLogP4.33
TPSA140.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500665.84
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

5-[3-[4-(3-aminopropylamino)butylamino]propylsulfamoyl]-2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzenesulfonate
CID 45272112
2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-5-[2-(2-methylprop-2-enoyloxy)ethylsulfamoyl]benzenesulfonate
CID 177403555
[9-[4-(6-aminohexylsulfamoyl)-2-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 21299341
[6-(diethylamino)-9-[4-[(6-methoxy-6-oxohexyl)sulfamoyl]-2-sulfophenyl]xanthen-3-ylidene]-diethylazanium
CID 87583908
[9-[4-(2-carboxyethylsulfamoyl)-2-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 58445145
[9-[2-[3-[4-(3-aminopropylamino)butylamino]propylsulfamoyl]-4-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 45271211
4-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-3-(4-methylpiperazin-1-yl)sulfonylbenzenesulfonate
CID 58729531
2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-5-[[1-[3-[fluoro(methoxy)phosphoryl]propyl]triazol-4-yl]methylsulfamoyl]benzenesulfonate
CID 46877569
5-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]sulfamoyl]-2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzenesulfonate
CID 58992332
2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-5-[[1-[4-[fluoro(methoxy)phosphoryl]butyl]triazol-4-yl]methylsulfamoyl]benzenesulfonate
CID 46877571
[6-(diethylamino)-9-[4-[(1-methoxy-1-oxopropan-2-yl)sulfamoyl]-2-sulfophenyl]xanthen-3-ylidene]-diethylazanium
CID 132562068
[6-(diethylamino)-9-[2-methyl-4-[2-[2-[2-[2-[2-(2-sulfanylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 163462909

Frequently Asked Questions

What is the IUPAC name of 2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-5-(3-imidazol-1-ylpropylsulfamoyl)benzenesulfonate?
The IUPAC name of 2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-5-(3-imidazol-1-ylpropylsulfamoyl)benzenesulfonate (CID 58729516) is 2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-5-(3-imidazol-1-ylpropylsulfamoyl)benzenesulfonate.
What is the SMILES notation for 2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-5-(3-imidazol-1-ylpropylsulfamoyl)benzenesulfonate?
The canonical SMILES for 2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-5-(3-imidazol-1-ylpropylsulfamoyl)benzenesulfonate is CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NCCCn4ccnc4)cc3S(=O)(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1.
What is the InChIKey of 2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-5-(3-imidazol-1-ylpropylsulfamoyl)benzenesulfonate?
The InChIKey is FSJGWOPBXFYJGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N5O6S2/c1-5-37(6-2)24-10-13-27-30(20-24)44-31-21-25(38(7-3)8-4)11-14-28(31)33(27)29-15-12-26(22-32(29)46(41,42)43)45(39,40)35-16-9-18-36-19-17-34-23-36/h10-15,17,19-23,35H,5-9,16,18H2,1-4H3.
What are the key properties of 2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-5-(3-imidazol-1-ylpropylsulfamoyl)benzenesulfonate?
2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-5-(3-imidazol-1-ylpropylsulfamoyl)benzenesulfonate has a molecular weight of 665.84 g/mol, XLogP of 4.33, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-5-(3-imidazol-1-ylpropylsulfamoyl)benzenesulfonate is sourced from PubChem (CID 58729516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).