4-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzene-1,3-disulfonate;hydron

C27H30N2O7S2 — CID 154730799

IUPAC4-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzene-1,3-disulfonate;hydron
SMILESCCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)[O-])cc3S(=O)(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1.[H+]
InChIInChI=1S/C27H30N2O7S2/c1-5-28(6-2)18-9-12-21-24(15-18)36-25-16-19(29(7-3)8-4)10-13-22(25)27(21)23-14-11-20(37(30,31)32)17-26(23)38(33,34)35/h9-17H,5-8H2,1-4H3,(H-,30,31,32,33,34,35)
InChIKeyIOOMXAQUNPWDLL-UHFFFAOYSA-N
MW558.68 g/mol
LogP3.78
Rot. Bonds8

About 4-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzene-1,3-disulfonate;hydron

4-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzene-1,3-disulfonate;hydron (PubChem CID 154730799) has the molecular formula C27H30N2O7S2 and a molecular weight of 558.68 g/mol. Its IUPAC name is 4-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzene-1,3-disulfonate;hydron.

Molecular Properties

Compound Name4-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzene-1,3-disulfonate;hydron
PubChem CID154730799
Molecular FormulaC27H30N2O7S2
Molecular Weight558.68 g/mol
Exact Mass558.15
IUPAC Name4-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzene-1,3-disulfonate;hydron
SMILESCCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)[O-])cc3S(=O)(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1.[H+]
InChIInChI=1S/C27H30N2O7S2/c1-5-28(6-2)18-9-12-21-24(15-18)36-25-16-19(29(7-3)8-4)10-13-22(25)27(21)23-14-11-20(37(30,31)32)17-26(23)38(33,34)35/h9-17H,5-8H2,1-4H3,(H-,30,31,32,33,34,35)
InChIKeyIOOMXAQUNPWDLL-UHFFFAOYSA-N
XLogP3.78
TPSA133.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.68
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

4-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-3-(4-methylpiperazin-1-yl)sulfonylbenzenesulfonate
CID 58729531
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-(3-imidazol-1-ylpropylsulfamoyl)benzenesulfonate
CID 58729516
5-[(1-amino-1-oxo-3-phenylpropan-2-yl)sulfamoyl]-2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzenesulfonate
CID 58992328
2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-5-[2-(2-methylprop-2-enoyloxy)ethylsulfamoyl]benzenesulfonate
CID 177403555
5-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]sulfamoyl]-2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzenesulfonate
CID 58992332
[9-(4-chlorosulfonyl-2-sulfanylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 122696546
[6-(diethylamino)-9-[4-[(1-methoxy-1-oxopropan-2-yl)sulfamoyl]-2-sulfophenyl]xanthen-3-ylidene]-diethylazanium
CID 132562068
[9-[4-(2-carboxyethylsulfamoyl)-2-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 58445145
2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-5-[[6-(2-ethenylsulfonylethylamino)-6-oxohexyl]sulfamoyl]benzenesulfonate
CID 54591344
[9-[4-(6-aminohexylsulfamoyl)-2-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 21299341
[9-[4-(3-aminooxypropoxysulfamoyl)-2-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 132915782

Frequently Asked Questions

What is the IUPAC name of 4-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzene-1,3-disulfonate;hydron?
The IUPAC name of 4-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzene-1,3-disulfonate;hydron (CID 154730799) is 4-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzene-1,3-disulfonate;hydron.
What is the SMILES notation for 4-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzene-1,3-disulfonate;hydron?
The canonical SMILES for 4-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzene-1,3-disulfonate;hydron is CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)[O-])cc3S(=O)(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1.[H+].
What is the InChIKey of 4-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzene-1,3-disulfonate;hydron?
The InChIKey is IOOMXAQUNPWDLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O7S2/c1-5-28(6-2)18-9-12-21-24(15-18)36-25-16-19(29(7-3)8-4)10-13-22(25)27(21)23-14-11-20(37(30,31)32)17-26(23)38(33,34)35/h9-17H,5-8H2,1-4H3,(H-,30,31,32,33,34,35).
What are the key properties of 4-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzene-1,3-disulfonate;hydron?
4-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzene-1,3-disulfonate;hydron has a molecular weight of 558.68 g/mol, XLogP of 3.78, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzene-1,3-disulfonate;hydron is sourced from PubChem (CID 154730799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).