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

C30H39N4O8S2+ — CID 132915782

IUPAC[9-[4-(3-aminooxypropoxysulfamoyl)-2-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
SMILESCCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NOCCCON)cc3S(=O)(=O)O)c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIInChI=1S/C30H38N4O8S2/c1-5-33(6-2)21-10-13-24-27(18-21)42-28-19-22(34(7-3)8-4)11-14-25(28)30(24)26-15-12-23(20-29(26)44(37,38)39)43(35,36)32-41-17-9-16-40-31/h10-15,18-20,32H,5-9,16-17,31H2,1-4H3/p+1
InChIKeyGEGHCMTXPPFMPO-UHFFFAOYSA-O
MW647.80 g/mol
LogP3.60
Rot. Bonds14

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

[9-[4-(3-aminooxypropoxysulfamoyl)-2-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium (PubChem CID 132915782) has the molecular formula C30H39N4O8S2+ and a molecular weight of 647.80 g/mol. Its IUPAC name is [9-[4-(3-aminooxypropoxysulfamoyl)-2-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium.

Molecular Properties

Compound Name[9-[4-(3-aminooxypropoxysulfamoyl)-2-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
PubChem CID132915782
Molecular FormulaC30H39N4O8S2+
Molecular Weight647.80 g/mol
Exact Mass647.22
IUPAC Name[9-[4-(3-aminooxypropoxysulfamoyl)-2-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
SMILESCCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NOCCCON)cc3S(=O)(=O)O)c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIInChI=1S/C30H38N4O8S2/c1-5-33(6-2)21-10-13-24-27(18-21)42-28-19-22(34(7-3)8-4)11-14-25(28)30(24)26-15-12-23(20-29(26)44(37,38)39)43(35,36)32-41-17-9-16-40-31/h10-15,18-20,32H,5-9,16-17,31H2,1-4H3/p+1
InChIKeyGEGHCMTXPPFMPO-UHFFFAOYSA-O
XLogP3.60
TPSA164.41 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.80
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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

[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
[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
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
[9-[2-[3-[4-(3-aminopropylamino)butylamino]propylsulfamoyl]-4-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 45271211
5-[3-[4-(3-aminopropylamino)butylamino]propylsulfamoyl]-2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzenesulfonate
CID 45272112
[9-(2,4-disulfophenyl)-6-[ethyl-[2-(methanesulfonamido)ethyl]amino]xanthen-3-ylidene]-ethyl-[2-(methanesulfonamido)ethyl]azanium
CID 87584363
2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-5-[[6-(2-ethenylsulfonylethylamino)-6-oxohexyl]sulfamoyl]benzenesulfonate
CID 54591344
[6-(diethylamino)-9-[4-[[1-[4-[fluoro(methoxy)phosphoryl]butyl]triazol-4-yl]methylsulfamoyl]-2-sulfophenyl]xanthen-3-ylidene]-diethylazanium
CID 46877572
5-[(1-amino-1-oxo-3-phenylpropan-2-yl)sulfamoyl]-2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzenesulfonate
CID 58992328

Frequently Asked Questions

What is the IUPAC name of [9-[4-(3-aminooxypropoxysulfamoyl)-2-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium?
The IUPAC name of [9-[4-(3-aminooxypropoxysulfamoyl)-2-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium (CID 132915782) is [9-[4-(3-aminooxypropoxysulfamoyl)-2-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium.
What is the SMILES notation for [9-[4-(3-aminooxypropoxysulfamoyl)-2-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium?
The canonical SMILES for [9-[4-(3-aminooxypropoxysulfamoyl)-2-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium is CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NOCCCON)cc3S(=O)(=O)O)c3ccc(=[N+](CC)CC)cc-3oc2c1.
What is the InChIKey of [9-[4-(3-aminooxypropoxysulfamoyl)-2-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium?
The InChIKey is GEGHCMTXPPFMPO-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H38N4O8S2/c1-5-33(6-2)21-10-13-24-27(18-21)42-28-19-22(34(7-3)8-4)11-14-25(28)30(24)26-15-12-23(20-29(26)44(37,38)39)43(35,36)32-41-17-9-16-40-31/h10-15,18-20,32H,5-9,16-17,31H2,1-4H3/p+1.
What are the key properties of [9-[4-(3-aminooxypropoxysulfamoyl)-2-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium?
[9-[4-(3-aminooxypropoxysulfamoyl)-2-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium has a molecular weight of 647.80 g/mol, XLogP of 3.60, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[4-(3-aminooxypropoxysulfamoyl)-2-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium is sourced from PubChem (CID 132915782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).