3-[[3-[[6-[3-(benzenesulfonamido)-2,4,6-trimethylanilino]-2-sulfo-9-(2-sulfophenyl)xanthen-3-ylidene]amino]-2,4,6-trimethylphenyl]sulfamoyl]benzoic acid

C50H44N4O13S4 — CID 130265706

About 3-[[3-[[6-[3-(benzenesulfonamido)-2,4,6-trimethylanilino]-2-sulfo-9-(2-sulfophenyl)xanthen-3-ylidene]amino]-2,4,6-trimethylphenyl]sulfamoyl]benzoic acid

3-[[3-[[6-[3-(benzenesulfonamido)-2,4,6-trimethylanilino]-2-sulfo-9-(2-sulfophenyl)xanthen-3-ylidene]amino]-2,4,6-trimethylphenyl]sulfamoyl]benzoic acid (PubChem CID 130265706) has the molecular formula C50H44N4O13S4 and a molecular weight of 1037.18 g/mol. Its IUPAC name is 3-[[3-[[6-[3-(benzenesulfonamido)-2,4,6-trimethylanilino]-2-sulfo-9-(2-sulfophenyl)xanthen-3-ylidene]amino]-2,4,6-trimethylphenyl]sulfamoyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[3-[[6-[3-(benzenesulfonamido)-2,4,6-trimethylanilino]-2-sulfo-9-(2-sulfophenyl)xanthen-3-ylidene]amino]-2,4,6-trimethylphenyl]sulfamoyl]benzoic acid
• PubChem CID: 130265706
• Molecular Formula: C50H44N4O13S4
• Molecular Weight: 1037.18 g/mol
• Exact Mass: 1036.18
• IUPAC Name: 3-[[3-[[6-[3-(benzenesulfonamido)-2,4,6-trimethylanilino]-2-sulfo-9-(2-sulfophenyl)xanthen-3-ylidene]amino]-2,4,6-trimethylphenyl]sulfamoyl]benzoic acid
• SMILES: Cc1cc(C)c(NS(=O)(=O)c2cccc(C(=O)O)c2)c(C)c1/N=c1\cc2oc3cc(Nc4c(C)cc(C)c(NS(=O)(=O)c5ccccc5)c4C)ccc3c(-c3ccccc3S(=O)(=O)O)c-2cc1S(=O)(=O)O
• InChI: InChI=1S/C50H44N4O13S4/c1-27-21-29(3)48(53-68(57,58)35-14-8-7-9-15-35)31(5)46(27)51-34-19-20-37-41(24-34)67-42-26-40(44(71(64,65)66)25-39(42)45(37)38-17-10-11-18-43(38)70(61,62)63)52-47-28(2)22-30(4)49(32(47)6)54-69(59,60)36-16-12-13-33(23-36)50(55)56/h7-26,51,53-54H,1-6H3,(H,55,56)(H,61,62,63)(H,64,65,66)/b52-40+
• InChIKey: MQRHZBHJMRPCLG-XPZUOBEZSA-N
• XLogP: 9.82
• TPSA: 275.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1037.18
LogP ≤ 5	9.82
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[[6-[3-(benzenesulfonamido)-2,4,6-trimethylanilino]-2-sulfo-9-(2-sulfophenyl)xanthen-3-ylidene]amino]-2,4,6-trimethylphenyl]sulfamoyl]benzoic acid?

The IUPAC name of 3-[[3-[[6-[3-(benzenesulfonamido)-2,4,6-trimethylanilino]-2-sulfo-9-(2-sulfophenyl)xanthen-3-ylidene]amino]-2,4,6-trimethylphenyl]sulfamoyl]benzoic acid (CID 130265706) is 3-[[3-[[6-[3-(benzenesulfonamido)-2,4,6-trimethylanilino]-2-sulfo-9-(2-sulfophenyl)xanthen-3-ylidene]amino]-2,4,6-trimethylphenyl]sulfamoyl]benzoic acid.

What is the SMILES notation for 3-[[3-[[6-[3-(benzenesulfonamido)-2,4,6-trimethylanilino]-2-sulfo-9-(2-sulfophenyl)xanthen-3-ylidene]amino]-2,4,6-trimethylphenyl]sulfamoyl]benzoic acid?

The canonical SMILES for 3-[[3-[[6-[3-(benzenesulfonamido)-2,4,6-trimethylanilino]-2-sulfo-9-(2-sulfophenyl)xanthen-3-ylidene]amino]-2,4,6-trimethylphenyl]sulfamoyl]benzoic acid is Cc1cc(C)c(NS(=O)(=O)c2cccc(C(=O)O)c2)c(C)c1/N=c1\cc2oc3cc(Nc4c(C)cc(C)c(NS(=O)(=O)c5ccccc5)c4C)ccc3c(-c3ccccc3S(=O)(=O)O)c-2cc1S(=O)(=O)O.

What is the InChIKey of 3-[[3-[[6-[3-(benzenesulfonamido)-2,4,6-trimethylanilino]-2-sulfo-9-(2-sulfophenyl)xanthen-3-ylidene]amino]-2,4,6-trimethylphenyl]sulfamoyl]benzoic acid?

The InChIKey is MQRHZBHJMRPCLG-XPZUOBEZSA-N. The full InChI is InChI=1S/C50H44N4O13S4/c1-27-21-29(3)48(53-68(57,58)35-14-8-7-9-15-35)31(5)46(27)51-34-19-20-37-41(24-34)67-42-26-40(44(71(64,65)66)25-39(42)45(37)38-17-10-11-18-43(38)70(61,62)63)52-47-28(2)22-30(4)49(32(47)6)54-69(59,60)36-16-12-13-33(23-36)50(55)56/h7-26,51,53-54H,1-6H3,(H,55,56)(H,61,62,63)(H,64,65,66)/b52-40+.

What are the key properties of 3-[[3-[[6-[3-(benzenesulfonamido)-2,4,6-trimethylanilino]-2-sulfo-9-(2-sulfophenyl)xanthen-3-ylidene]amino]-2,4,6-trimethylphenyl]sulfamoyl]benzoic acid?

3-[[3-[[6-[3-(benzenesulfonamido)-2,4,6-trimethylanilino]-2-sulfo-9-(2-sulfophenyl)xanthen-3-ylidene]amino]-2,4,6-trimethylphenyl]sulfamoyl]benzoic acid has a molecular weight of 1037.18 g/mol, XLogP of 9.82, 13 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-[[6-[3-(benzenesulfonamido)-2,4,6-trimethylanilino]-2-sulfo-9-(2-sulfophenyl)xanthen-3-ylidene]amino]-2,4,6-trimethylphenyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 130265706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).