5-[[3-[[6-[3-(benzenesulfonamido)-2,4,6-trimethylanilino]-2-sulfo-9-(2-sulfophenyl)xanthen-3-ylidene]amino]-2,4,6-trimethylphenyl]sulfamoyl]benzene-1,3-dicarboxylic acid

C51H44N4O15S4 — CID 122646476

IUPAC5-[[3-[[6-[3-(benzenesulfonamido)-2,4,6-trimethylanilino]-2-sulfo-9-(2-sulfophenyl)xanthen-3-ylidene]amino]-2,4,6-trimethylphenyl]sulfamoyl]benzene-1,3-dicarboxylic acid
SMILESCc1cc(C)c(NS(=O)(=O)c2cc(C(=O)O)cc(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
InChIInChI=1S/C51H44N4O15S4/c1-26-18-28(3)48(54-71(60,61)35-12-8-7-9-13-35)30(5)46(26)52-34-16-17-37-41(23-34)70-42-25-40(44(74(67,68)69)24-39(42)45(37)38-14-10-11-15-43(38)73(64,65)66)53-47-27(2)19-29(4)49(31(47)6)55-72(62,63)36-21-32(50(56)57)20-33(22-36)51(58)59/h7-25,52,54-55H,1-6H3,(H,56,57)(H,58,59)(H,64,65,66)(H,67,68,69)/b53-40+
InChIKeyZQBNSMZBFOEADT-KMHJWEAXSA-N
MW1081.19 g/mol
LogP9.52
Rot. Bonds14

About 5-[[3-[[6-[3-(benzenesulfonamido)-2,4,6-trimethylanilino]-2-sulfo-9-(2-sulfophenyl)xanthen-3-ylidene]amino]-2,4,6-trimethylphenyl]sulfamoyl]benzene-1,3-dicarboxylic acid

5-[[3-[[6-[3-(benzenesulfonamido)-2,4,6-trimethylanilino]-2-sulfo-9-(2-sulfophenyl)xanthen-3-ylidene]amino]-2,4,6-trimethylphenyl]sulfamoyl]benzene-1,3-dicarboxylic acid (PubChem CID 122646476) has the molecular formula C51H44N4O15S4 and a molecular weight of 1081.19 g/mol. Its IUPAC name is 5-[[3-[[6-[3-(benzenesulfonamido)-2,4,6-trimethylanilino]-2-sulfo-9-(2-sulfophenyl)xanthen-3-ylidene]amino]-2,4,6-trimethylphenyl]sulfamoyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[[3-[[6-[3-(benzenesulfonamido)-2,4,6-trimethylanilino]-2-sulfo-9-(2-sulfophenyl)xanthen-3-ylidene]amino]-2,4,6-trimethylphenyl]sulfamoyl]benzene-1,3-dicarboxylic acid
PubChem CID122646476
Molecular FormulaC51H44N4O15S4
Molecular Weight1081.19 g/mol
Exact Mass1080.17
IUPAC Name5-[[3-[[6-[3-(benzenesulfonamido)-2,4,6-trimethylanilino]-2-sulfo-9-(2-sulfophenyl)xanthen-3-ylidene]amino]-2,4,6-trimethylphenyl]sulfamoyl]benzene-1,3-dicarboxylic acid
SMILESCc1cc(C)c(NS(=O)(=O)c2cc(C(=O)O)cc(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
InChIInChI=1S/C51H44N4O15S4/c1-26-18-28(3)48(54-71(60,61)35-12-8-7-9-13-35)30(5)46(26)52-34-16-17-37-41(23-34)70-42-25-40(44(74(67,68)69)24-39(42)45(37)38-14-10-11-15-43(38)73(64,65)66)53-47-27(2)19-29(4)49(31(47)6)55-72(62,63)36-21-32(50(56)57)20-33(22-36)51(58)59/h7-25,52,54-55H,1-6H3,(H,56,57)(H,58,59)(H,64,65,66)(H,67,68,69)/b53-40+
InChIKeyZQBNSMZBFOEADT-KMHJWEAXSA-N
XLogP9.52
TPSA313.21 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms74
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001081.19
LogP ≤ 59.52
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-[[6-[3-(benzenesulfonamido)-2,4,6-trimethylanilino]-2-sulfo-9-(2-sulfophenyl)xanthen-3-ylidene]amino]-2,4,6-trimethylphenyl]sulfamoyl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[[3-[[6-[3-(benzenesulfonamido)-2,4,6-trimethylanilino]-2-sulfo-9-(2-sulfophenyl)xanthen-3-ylidene]amino]-2,4,6-trimethylphenyl]sulfamoyl]benzene-1,3-dicarboxylic acid (CID 122646476) is 5-[[3-[[6-[3-(benzenesulfonamido)-2,4,6-trimethylanilino]-2-sulfo-9-(2-sulfophenyl)xanthen-3-ylidene]amino]-2,4,6-trimethylphenyl]sulfamoyl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[[3-[[6-[3-(benzenesulfonamido)-2,4,6-trimethylanilino]-2-sulfo-9-(2-sulfophenyl)xanthen-3-ylidene]amino]-2,4,6-trimethylphenyl]sulfamoyl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[[3-[[6-[3-(benzenesulfonamido)-2,4,6-trimethylanilino]-2-sulfo-9-(2-sulfophenyl)xanthen-3-ylidene]amino]-2,4,6-trimethylphenyl]sulfamoyl]benzene-1,3-dicarboxylic acid is Cc1cc(C)c(NS(=O)(=O)c2cc(C(=O)O)cc(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 5-[[3-[[6-[3-(benzenesulfonamido)-2,4,6-trimethylanilino]-2-sulfo-9-(2-sulfophenyl)xanthen-3-ylidene]amino]-2,4,6-trimethylphenyl]sulfamoyl]benzene-1,3-dicarboxylic acid?
The InChIKey is ZQBNSMZBFOEADT-KMHJWEAXSA-N. The full InChI is InChI=1S/C51H44N4O15S4/c1-26-18-28(3)48(54-71(60,61)35-12-8-7-9-13-35)30(5)46(26)52-34-16-17-37-41(23-34)70-42-25-40(44(74(67,68)69)24-39(42)45(37)38-14-10-11-15-43(38)73(64,65)66)53-47-27(2)19-29(4)49(31(47)6)55-72(62,63)36-21-32(50(56)57)20-33(22-36)51(58)59/h7-25,52,54-55H,1-6H3,(H,56,57)(H,58,59)(H,64,65,66)(H,67,68,69)/b53-40+.
What are the key properties of 5-[[3-[[6-[3-(benzenesulfonamido)-2,4,6-trimethylanilino]-2-sulfo-9-(2-sulfophenyl)xanthen-3-ylidene]amino]-2,4,6-trimethylphenyl]sulfamoyl]benzene-1,3-dicarboxylic acid?
5-[[3-[[6-[3-(benzenesulfonamido)-2,4,6-trimethylanilino]-2-sulfo-9-(2-sulfophenyl)xanthen-3-ylidene]amino]-2,4,6-trimethylphenyl]sulfamoyl]benzene-1,3-dicarboxylic acid has a molecular weight of 1081.19 g/mol, XLogP of 9.52, 14 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[[6-[3-(benzenesulfonamido)-2,4,6-trimethylanilino]-2-sulfo-9-(2-sulfophenyl)xanthen-3-ylidene]amino]-2,4,6-trimethylphenyl]sulfamoyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 122646476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).