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

C50H44N4O15S4 — CID 154595219

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

2-hydroxy-3-[[3-[[6-[3-[(2-hydroxyphenyl)sulfonylamino]-2,4,6-trimethylanilino]-2-sulfo-9-(2-sulfophenyl)xanthen-3-ylidene]amino]-2,4,6-trimethylphenyl]sulfamoyl]benzoic acid (PubChem CID 154595219) has the molecular formula C50H44N4O15S4 and a molecular weight of 1069.18 g/mol. Its IUPAC name is 2-hydroxy-3-[[3-[[6-[3-[(2-hydroxyphenyl)sulfonylamino]-2,4,6-trimethylanilino]-2-sulfo-9-(2-sulfophenyl)xanthen-3-ylidene]amino]-2,4,6-trimethylphenyl]sulfamoyl]benzoic acid.

Molecular Properties

• Compound Name: 2-hydroxy-3-[[3-[[6-[3-[(2-hydroxyphenyl)sulfonylamino]-2,4,6-trimethylanilino]-2-sulfo-9-(2-sulfophenyl)xanthen-3-ylidene]amino]-2,4,6-trimethylphenyl]sulfamoyl]benzoic acid
• PubChem CID: 154595219
• Molecular Formula: C50H44N4O15S4
• Molecular Weight: 1069.18 g/mol
• Exact Mass: 1068.17
• IUPAC Name: 2-hydroxy-3-[[3-[[6-[3-[(2-hydroxyphenyl)sulfonylamino]-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)c2O)c(C)c1/N=c1\cc2oc3cc(Nc4c(C)cc(C)c(NS(=O)(=O)c5ccccc5O)c4C)ccc3c(-c3ccccc3S(=O)(=O)O)c-2cc1S(=O)(=O)O
• InChI: InChI=1S/C50H44N4O15S4/c1-25-20-27(3)47(53-70(59,60)41-16-10-8-14-37(41)55)29(5)45(25)51-31-18-19-32-38(22-31)69-39-24-36(43(73(66,67)68)23-35(39)44(32)33-12-7-9-15-40(33)72(63,64)65)52-46-26(2)21-28(4)48(30(46)6)54-71(61,62)42-17-11-13-34(49(42)56)50(57)58/h7-24,51,53-56H,1-6H3,(H,57,58)(H,63,64,65)(H,66,67,68)/b52-36+
• InChIKey: ZVTIQSSYKPVVQM-MGNGMBGNSA-N
• XLogP: 9.24
• TPSA: 316.37 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1069.18
LogP ≤ 5	9.24
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

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

The IUPAC name of 2-hydroxy-3-[[3-[[6-[3-[(2-hydroxyphenyl)sulfonylamino]-2,4,6-trimethylanilino]-2-sulfo-9-(2-sulfophenyl)xanthen-3-ylidene]amino]-2,4,6-trimethylphenyl]sulfamoyl]benzoic acid (CID 154595219) is 2-hydroxy-3-[[3-[[6-[3-[(2-hydroxyphenyl)sulfonylamino]-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 2-hydroxy-3-[[3-[[6-[3-[(2-hydroxyphenyl)sulfonylamino]-2,4,6-trimethylanilino]-2-sulfo-9-(2-sulfophenyl)xanthen-3-ylidene]amino]-2,4,6-trimethylphenyl]sulfamoyl]benzoic acid?

The canonical SMILES for 2-hydroxy-3-[[3-[[6-[3-[(2-hydroxyphenyl)sulfonylamino]-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)c2O)c(C)c1/N=c1\cc2oc3cc(Nc4c(C)cc(C)c(NS(=O)(=O)c5ccccc5O)c4C)ccc3c(-c3ccccc3S(=O)(=O)O)c-2cc1S(=O)(=O)O.

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

The InChIKey is ZVTIQSSYKPVVQM-MGNGMBGNSA-N. The full InChI is InChI=1S/C50H44N4O15S4/c1-25-20-27(3)47(53-70(59,60)41-16-10-8-14-37(41)55)29(5)45(25)51-31-18-19-32-38(22-31)69-39-24-36(43(73(66,67)68)23-35(39)44(32)33-12-7-9-15-40(33)72(63,64)65)52-46-26(2)21-28(4)48(30(46)6)54-71(61,62)42-17-11-13-34(49(42)56)50(57)58/h7-24,51,53-56H,1-6H3,(H,57,58)(H,63,64,65)(H,66,67,68)/b52-36+.

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

2-hydroxy-3-[[3-[[6-[3-[(2-hydroxyphenyl)sulfonylamino]-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 1069.18 g/mol, XLogP of 9.24, 13 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-3-[[3-[[6-[3-[(2-hydroxyphenyl)sulfonylamino]-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 154595219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).