hexasodium;2-[[4-[ethyl-[(3-sulfonatophenyl)methyl]amino]phenyl]-[4-[ethyl-[(3-sulfonatophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate;3-hydroxy-2-(5-oxidoperoxysulfanyl-3-oxoindol-2-yl)-1H-indole-5-sulfonate;2-(2,4,5,7-tetraiodo-3-oxido-6-oxoxanthen-9-yl)benzoate

C73H48I4N4Na6O22S5 — CID 160688205

About hexasodium;2-[[4-[ethyl-[(3-sulfonatophenyl)methyl]amino]phenyl]-[4-[ethyl-[(3-sulfonatophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate;3-hydroxy-2-(5-oxidoperoxysulfanyl-3-oxoindol-2-yl)-1H-indole-5-sulfonate;2-(2,4,5,7-tetraiodo-3-oxido-6-oxoxanthen-9-yl)benzoate

hexasodium;2-[[4-[ethyl-[(3-sulfonatophenyl)methyl]amino]phenyl]-[4-[ethyl-[(3-sulfonatophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate;3-hydroxy-2-(5-oxidoperoxysulfanyl-3-oxoindol-2-yl)-1H-indole-5-sulfonate;2-(2,4,5,7-tetraiodo-3-oxido-6-oxoxanthen-9-yl)benzoate (PubChem CID 160688205) has the molecular formula C73H48I4N4Na6O22S5 and a molecular weight of 2139.08 g/mol. Its IUPAC name is hexasodium;2-[[4-[ethyl-[(3-sulfonatophenyl)methyl]amino]phenyl]-[4-[ethyl-[(3-sulfonatophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate;3-hydroxy-2-(5-oxidoperoxysulfanyl-3-oxoindol-2-yl)-1H-indole-5-sulfonate;2-(2,4,5,7-tetraiodo-3-oxido-6-oxoxanthen-9-yl)benzoate.

Molecular Properties

• Compound Name: hexasodium;2-[[4-[ethyl-[(3-sulfonatophenyl)methyl]amino]phenyl]-[4-[ethyl-[(3-sulfonatophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate;3-hydroxy-2-(5-oxidoperoxysulfanyl-3-oxoindol-2-yl)-1H-indole-5-sulfonate;2-(2,4,5,7-tetraiodo-3-oxido-6-oxoxanthen-9-yl)benzoate
• PubChem CID: 160688205
• Molecular Formula: C73H48I4N4Na6O22S5
• Molecular Weight: 2139.08 g/mol
• Exact Mass: 2137.69
• IUPAC Name: hexasodium;2-[[4-[ethyl-[(3-sulfonatophenyl)methyl]amino]phenyl]-[4-[ethyl-[(3-sulfonatophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate;3-hydroxy-2-(5-oxidoperoxysulfanyl-3-oxoindol-2-yl)-1H-indole-5-sulfonate;2-(2,4,5,7-tetraiodo-3-oxido-6-oxoxanthen-9-yl)benzoate
• SMILES: CCN(Cc1cccc(S(=O)(=O)[O-])c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccccc2S(=O)(=O)[O-])cc1.O=C([O-])c1ccccc1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c([O-])c(I)cc12.O=C1C(c2[nH]c3ccc(S(=O)(=O)[O-])cc3c2O)=Nc2ccc(SOO[O-])cc21.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C37H36N2O9S3.C20H8I4O5.C16H10N2O8S2.6Na/c1-3-38(25-27-9-7-11-33(23-27)49(40,41)42)31-19-15-29(16-20-31)37(35-13-5-6-14-36(35)51(46,47)48)30-17-21-32(22-18-30)39(4-2)26-28-10-8-12-34(24-28)50(43,44)45;21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25;19-15-9-5-7(27-26-25-21)1-3-11(9)17-13(15)14-16(20)10-6-8(28(22,23)24)2-4-12(10)18-14;;;;;;/h5-24H,3-4,25-26H2,1-2H3,(H2-,40,41,42,43,44,45,46,47,48);1-6,25H,(H,27,28);1-6,18,20-21H,(H,22,23,24);;;;;;/q;;;6*+1/p-6
• InChIKey: PBVBYDOQLZIOAM-UHFFFAOYSA-H
• XLogP: -7.20
• TPSA: 435.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 25
• Rotatable Bonds: 19
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2139.08
LogP ≤ 5	-7.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of hexasodium;2-[[4-[ethyl-[(3-sulfonatophenyl)methyl]amino]phenyl]-[4-[ethyl-[(3-sulfonatophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate;3-hydroxy-2-(5-oxidoperoxysulfanyl-3-oxoindol-2-yl)-1H-indole-5-sulfonate;2-(2,4,5,7-tetraiodo-3-oxido-6-oxoxanthen-9-yl)benzoate?

The IUPAC name of hexasodium;2-[[4-[ethyl-[(3-sulfonatophenyl)methyl]amino]phenyl]-[4-[ethyl-[(3-sulfonatophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate;3-hydroxy-2-(5-oxidoperoxysulfanyl-3-oxoindol-2-yl)-1H-indole-5-sulfonate;2-(2,4,5,7-tetraiodo-3-oxido-6-oxoxanthen-9-yl)benzoate (CID 160688205) is hexasodium;2-[[4-[ethyl-[(3-sulfonatophenyl)methyl]amino]phenyl]-[4-[ethyl-[(3-sulfonatophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate;3-hydroxy-2-(5-oxidoperoxysulfanyl-3-oxoindol-2-yl)-1H-indole-5-sulfonate;2-(2,4,5,7-tetraiodo-3-oxido-6-oxoxanthen-9-yl)benzoate.

What is the SMILES notation for hexasodium;2-[[4-[ethyl-[(3-sulfonatophenyl)methyl]amino]phenyl]-[4-[ethyl-[(3-sulfonatophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate;3-hydroxy-2-(5-oxidoperoxysulfanyl-3-oxoindol-2-yl)-1H-indole-5-sulfonate;2-(2,4,5,7-tetraiodo-3-oxido-6-oxoxanthen-9-yl)benzoate?

The canonical SMILES for hexasodium;2-[[4-[ethyl-[(3-sulfonatophenyl)methyl]amino]phenyl]-[4-[ethyl-[(3-sulfonatophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate;3-hydroxy-2-(5-oxidoperoxysulfanyl-3-oxoindol-2-yl)-1H-indole-5-sulfonate;2-(2,4,5,7-tetraiodo-3-oxido-6-oxoxanthen-9-yl)benzoate is CCN(Cc1cccc(S(=O)(=O)[O-])c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccccc2S(=O)(=O)[O-])cc1.O=C([O-])c1ccccc1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c([O-])c(I)cc12.O=C1C(c2[nH]c3ccc(S(=O)(=O)[O-])cc3c2O)=Nc2ccc(SOO[O-])cc21.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of hexasodium;2-[[4-[ethyl-[(3-sulfonatophenyl)methyl]amino]phenyl]-[4-[ethyl-[(3-sulfonatophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate;3-hydroxy-2-(5-oxidoperoxysulfanyl-3-oxoindol-2-yl)-1H-indole-5-sulfonate;2-(2,4,5,7-tetraiodo-3-oxido-6-oxoxanthen-9-yl)benzoate?

The InChIKey is PBVBYDOQLZIOAM-UHFFFAOYSA-H. The full InChI is InChI=1S/C37H36N2O9S3.C20H8I4O5.C16H10N2O8S2.6Na/c1-3-38(25-27-9-7-11-33(23-27)49(40,41)42)31-19-15-29(16-20-31)37(35-13-5-6-14-36(35)51(46,47)48)30-17-21-32(22-18-30)39(4-2)26-28-10-8-12-34(24-28)50(43,44)45;21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25;19-15-9-5-7(27-26-25-21)1-3-11(9)17-13(15)14-16(20)10-6-8(28(22,23)24)2-4-12(10)18-14;;;;;;/h5-24H,3-4,25-26H2,1-2H3,(H2-,40,41,42,43,44,45,46,47,48);1-6,25H,(H,27,28);1-6,18,20-21H,(H,22,23,24);;;;;;/q;;;6*+1/p-6.

What are the key properties of hexasodium;2-[[4-[ethyl-[(3-sulfonatophenyl)methyl]amino]phenyl]-[4-[ethyl-[(3-sulfonatophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate;3-hydroxy-2-(5-oxidoperoxysulfanyl-3-oxoindol-2-yl)-1H-indole-5-sulfonate;2-(2,4,5,7-tetraiodo-3-oxido-6-oxoxanthen-9-yl)benzoate?

hexasodium;2-[[4-[ethyl-[(3-sulfonatophenyl)methyl]amino]phenyl]-[4-[ethyl-[(3-sulfonatophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate;3-hydroxy-2-(5-oxidoperoxysulfanyl-3-oxoindol-2-yl)-1H-indole-5-sulfonate;2-(2,4,5,7-tetraiodo-3-oxido-6-oxoxanthen-9-yl)benzoate has a molecular weight of 2139.08 g/mol, XLogP of -7.20, 19 rotatable bonds, 2 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for hexasodium;2-[[4-[ethyl-[(3-sulfonatophenyl)methyl]amino]phenyl]-[4-[ethyl-[(3-sulfonatophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate;3-hydroxy-2-(5-oxidoperoxysulfanyl-3-oxoindol-2-yl)-1H-indole-5-sulfonate;2-(2,4,5,7-tetraiodo-3-oxido-6-oxoxanthen-9-yl)benzoate is sourced from PubChem (CID 160688205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).