[9-[4-(2-carboxyethylsulfamoyl)-2-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium

C30H36N3O8S2+ — CID 58445145

IUPAC[9-[4-(2-carboxyethylsulfamoyl)-2-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
SMILESCCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NCCC(=O)O)cc3S(=O)(=O)O)c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIInChI=1S/C30H35N3O8S2/c1-5-32(6-2)20-9-12-23-26(17-20)41-27-18-21(33(7-3)8-4)10-13-24(27)30(23)25-14-11-22(19-28(25)43(38,39)40)42(36,37)31-16-15-29(34)35/h9-14,17-19,31H,5-8,15-16H2,1-4H3,(H-,34,35,38,39,40)/p+1
InChIKeyQRZVRKFORQUPBQ-UHFFFAOYSA-O
MW630.76 g/mol
LogP3.86
Rot. Bonds12

About [9-[4-(2-carboxyethylsulfamoyl)-2-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium

[9-[4-(2-carboxyethylsulfamoyl)-2-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium (PubChem CID 58445145) has the molecular formula C30H36N3O8S2+ and a molecular weight of 630.76 g/mol. Its IUPAC name is [9-[4-(2-carboxyethylsulfamoyl)-2-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium.

Molecular Properties

Compound Name[9-[4-(2-carboxyethylsulfamoyl)-2-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
PubChem CID58445145
Molecular FormulaC30H36N3O8S2+
Molecular Weight630.76 g/mol
Exact Mass630.19
IUPAC Name[9-[4-(2-carboxyethylsulfamoyl)-2-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
SMILESCCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NCCC(=O)O)cc3S(=O)(=O)O)c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIInChI=1S/C30H35N3O8S2/c1-5-32(6-2)20-9-12-23-26(17-20)41-27-18-21(33(7-3)8-4)10-13-24(27)30(23)25-14-11-22(19-28(25)43(38,39)40)42(36,37)31-16-15-29(34)35/h9-14,17-19,31H,5-8,15-16H2,1-4H3,(H-,34,35,38,39,40)/p+1
InChIKeyQRZVRKFORQUPBQ-UHFFFAOYSA-O
XLogP3.86
TPSA157.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.76
LogP ≤ 53.86
H-Bond Donors ≤ 53
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'}, {'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
[6-(diethylamino)-9-[4-[(1-methoxy-1-oxopropan-2-yl)sulfamoyl]-2-sulfophenyl]xanthen-3-ylidene]-diethylazanium
CID 132562068
[9-[4-(3-aminooxypropoxysulfamoyl)-2-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 132915782
2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-5-[[6-(2-ethenylsulfonylethylamino)-6-oxohexyl]sulfamoyl]benzenesulfonate
CID 54591344
[9-(2,4-disulfophenyl)-6-[ethyl-[2-(methanesulfonamido)ethyl]amino]xanthen-3-ylidene]-ethyl-[2-(methanesulfonamido)ethyl]azanium
CID 87584363
[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]benzene-1,3-disulfonate;hydron
CID 154730799
5-[3-[4-(3-aminopropylamino)butylamino]propylsulfamoyl]-2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzenesulfonate
CID 45272112
[9-[4-[2-(carboxyamino)ethylsulfamoyl]-2-(trioxidanylsulfanyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 58729537
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

Frequently Asked Questions

What is the IUPAC name of [9-[4-(2-carboxyethylsulfamoyl)-2-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium?
The IUPAC name of [9-[4-(2-carboxyethylsulfamoyl)-2-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium (CID 58445145) is [9-[4-(2-carboxyethylsulfamoyl)-2-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium.
What is the SMILES notation for [9-[4-(2-carboxyethylsulfamoyl)-2-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium?
The canonical SMILES for [9-[4-(2-carboxyethylsulfamoyl)-2-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium is CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NCCC(=O)O)cc3S(=O)(=O)O)c3ccc(=[N+](CC)CC)cc-3oc2c1.
What is the InChIKey of [9-[4-(2-carboxyethylsulfamoyl)-2-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium?
The InChIKey is QRZVRKFORQUPBQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H35N3O8S2/c1-5-32(6-2)20-9-12-23-26(17-20)41-27-18-21(33(7-3)8-4)10-13-24(27)30(23)25-14-11-22(19-28(25)43(38,39)40)42(36,37)31-16-15-29(34)35/h9-14,17-19,31H,5-8,15-16H2,1-4H3,(H-,34,35,38,39,40)/p+1.
What are the key properties of [9-[4-(2-carboxyethylsulfamoyl)-2-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium?
[9-[4-(2-carboxyethylsulfamoyl)-2-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium has a molecular weight of 630.76 g/mol, XLogP of 3.86, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[4-(2-carboxyethylsulfamoyl)-2-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium is sourced from PubChem (CID 58445145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).