3-hydroxy-5-[[3-[[6-[3-[(7-hydroxynaphthalen-1-yl)sulfonylamino]-2,4,6-trimethylanilino]-2-sulfo-9-(2-sulfophenyl)xanthen-3-ylidene]amino]-2,4,6-trimethylphenyl]sulfamoyl]naphthalene-2-carboxylic acid

C58H48N4O15S4 — CID 134486818

About 3-hydroxy-5-[[3-[[6-[3-[(7-hydroxynaphthalen-1-yl)sulfonylamino]-2,4,6-trimethylanilino]-2-sulfo-9-(2-sulfophenyl)xanthen-3-ylidene]amino]-2,4,6-trimethylphenyl]sulfamoyl]naphthalene-2-carboxylic acid

3-hydroxy-5-[[3-[[6-[3-[(7-hydroxynaphthalen-1-yl)sulfonylamino]-2,4,6-trimethylanilino]-2-sulfo-9-(2-sulfophenyl)xanthen-3-ylidene]amino]-2,4,6-trimethylphenyl]sulfamoyl]naphthalene-2-carboxylic acid (PubChem CID 134486818) has the molecular formula C58H48N4O15S4 and a molecular weight of 1169.30 g/mol. Its IUPAC name is 3-hydroxy-5-[[3-[[6-[3-[(7-hydroxynaphthalen-1-yl)sulfonylamino]-2,4,6-trimethylanilino]-2-sulfo-9-(2-sulfophenyl)xanthen-3-ylidene]amino]-2,4,6-trimethylphenyl]sulfamoyl]naphthalene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-hydroxy-5-[[3-[[6-[3-[(7-hydroxynaphthalen-1-yl)sulfonylamino]-2,4,6-trimethylanilino]-2-sulfo-9-(2-sulfophenyl)xanthen-3-ylidene]amino]-2,4,6-trimethylphenyl]sulfamoyl]naphthalene-2-carboxylic acid
• PubChem CID: 134486818
• Molecular Formula: C58H48N4O15S4
• Molecular Weight: 1169.30 g/mol
• Exact Mass: 1168.20
• IUPAC Name: 3-hydroxy-5-[[3-[[6-[3-[(7-hydroxynaphthalen-1-yl)sulfonylamino]-2,4,6-trimethylanilino]-2-sulfo-9-(2-sulfophenyl)xanthen-3-ylidene]amino]-2,4,6-trimethylphenyl]sulfamoyl]naphthalene-2-carboxylic acid
• SMILES: Cc1cc(C)c(NS(=O)(=O)c2cccc3cc(C(=O)O)c(O)cc23)c(C)c1/N=c1\cc2oc3cc(Nc4c(C)cc(C)c(NS(=O)(=O)c5cccc6ccc(O)cc56)c4C)ccc3c(-c3ccccc3S(=O)(=O)O)c-2cc1S(=O)(=O)O
• InChI: InChI=1S/C58H48N4O15S4/c1-29-21-31(3)56(61-78(67,68)49-15-9-11-35-17-19-38(63)25-41(35)49)33(5)54(29)59-37-18-20-39-47(24-37)77-48-28-45(52(81(74,75)76)27-44(48)53(39)40-13-7-8-14-51(40)80(71,72)73)60-55-30(2)22-32(4)57(34(55)6)62-79(69,70)50-16-10-12-36-23-43(58(65)66)46(64)26-42(36)50/h7-28,59,61-64H,1-6H3,(H,65,66)(H,71,72,73)(H,74,75,76)/b60-45+
• InChIKey: RDTMIMIVYANRAT-BKFSIDRRSA-N
• XLogP: 11.54
• TPSA: 316.37 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1169.30
LogP ≤ 5	11.54
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 3-hydroxy-5-[[3-[[6-[3-[(7-hydroxynaphthalen-1-yl)sulfonylamino]-2,4,6-trimethylanilino]-2-sulfo-9-(2-sulfophenyl)xanthen-3-ylidene]amino]-2,4,6-trimethylphenyl]sulfamoyl]naphthalene-2-carboxylic acid?

The IUPAC name of 3-hydroxy-5-[[3-[[6-[3-[(7-hydroxynaphthalen-1-yl)sulfonylamino]-2,4,6-trimethylanilino]-2-sulfo-9-(2-sulfophenyl)xanthen-3-ylidene]amino]-2,4,6-trimethylphenyl]sulfamoyl]naphthalene-2-carboxylic acid (CID 134486818) is 3-hydroxy-5-[[3-[[6-[3-[(7-hydroxynaphthalen-1-yl)sulfonylamino]-2,4,6-trimethylanilino]-2-sulfo-9-(2-sulfophenyl)xanthen-3-ylidene]amino]-2,4,6-trimethylphenyl]sulfamoyl]naphthalene-2-carboxylic acid.

What is the SMILES notation for 3-hydroxy-5-[[3-[[6-[3-[(7-hydroxynaphthalen-1-yl)sulfonylamino]-2,4,6-trimethylanilino]-2-sulfo-9-(2-sulfophenyl)xanthen-3-ylidene]amino]-2,4,6-trimethylphenyl]sulfamoyl]naphthalene-2-carboxylic acid?

The canonical SMILES for 3-hydroxy-5-[[3-[[6-[3-[(7-hydroxynaphthalen-1-yl)sulfonylamino]-2,4,6-trimethylanilino]-2-sulfo-9-(2-sulfophenyl)xanthen-3-ylidene]amino]-2,4,6-trimethylphenyl]sulfamoyl]naphthalene-2-carboxylic acid is Cc1cc(C)c(NS(=O)(=O)c2cccc3cc(C(=O)O)c(O)cc23)c(C)c1/N=c1\cc2oc3cc(Nc4c(C)cc(C)c(NS(=O)(=O)c5cccc6ccc(O)cc56)c4C)ccc3c(-c3ccccc3S(=O)(=O)O)c-2cc1S(=O)(=O)O.

What is the InChIKey of 3-hydroxy-5-[[3-[[6-[3-[(7-hydroxynaphthalen-1-yl)sulfonylamino]-2,4,6-trimethylanilino]-2-sulfo-9-(2-sulfophenyl)xanthen-3-ylidene]amino]-2,4,6-trimethylphenyl]sulfamoyl]naphthalene-2-carboxylic acid?

The InChIKey is RDTMIMIVYANRAT-BKFSIDRRSA-N. The full InChI is InChI=1S/C58H48N4O15S4/c1-29-21-31(3)56(61-78(67,68)49-15-9-11-35-17-19-38(63)25-41(35)49)33(5)54(29)59-37-18-20-39-47(24-37)77-48-28-45(52(81(74,75)76)27-44(48)53(39)40-13-7-8-14-51(40)80(71,72)73)60-55-30(2)22-32(4)57(34(55)6)62-79(69,70)50-16-10-12-36-23-43(58(65)66)46(64)26-42(36)50/h7-28,59,61-64H,1-6H3,(H,65,66)(H,71,72,73)(H,74,75,76)/b60-45+.

What are the key properties of 3-hydroxy-5-[[3-[[6-[3-[(7-hydroxynaphthalen-1-yl)sulfonylamino]-2,4,6-trimethylanilino]-2-sulfo-9-(2-sulfophenyl)xanthen-3-ylidene]amino]-2,4,6-trimethylphenyl]sulfamoyl]naphthalene-2-carboxylic acid?

3-hydroxy-5-[[3-[[6-[3-[(7-hydroxynaphthalen-1-yl)sulfonylamino]-2,4,6-trimethylanilino]-2-sulfo-9-(2-sulfophenyl)xanthen-3-ylidene]amino]-2,4,6-trimethylphenyl]sulfamoyl]naphthalene-2-carboxylic acid has a molecular weight of 1169.30 g/mol, XLogP of 11.54, 13 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxy-5-[[3-[[6-[3-[(7-hydroxynaphthalen-1-yl)sulfonylamino]-2,4,6-trimethylanilino]-2-sulfo-9-(2-sulfophenyl)xanthen-3-ylidene]amino]-2,4,6-trimethylphenyl]sulfamoyl]naphthalene-2-carboxylic acid is sourced from PubChem (CID 134486818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).