disodium;3-(125I)iodo-4-[4-[(1E,3E,5E,7Z)-7-[1-(2-(125I)iodo-4-sulfonatophenyl)-3-methyl-5-oxopyrazol-4-ylidene]hepta-1,3,5-trienyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonate

C27H20I2N4Na2O8S2 — CID 44519794

IUPACdisodium;3-(125I)iodo-4-[4-[(1E,3E,5E,7Z)-7-[1-(2-(125I)iodo-4-sulfonatophenyl)-3-methyl-5-oxopyrazol-4-ylidene]hepta-1,3,5-trienyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonate
SMILESCC1=NN(c2ccc(S(=O)(=O)[O-])cc2[125I])C(=O)/C1=C\C=C\C=C\C=C\c1c(C)[nH]n(-c2ccc(S(=O)(=O)[O-])cc2[125I])c1=O.[Na+].[Na+]
InChIInChI=1S/C27H22I2N4O8S2.2Na/c1-16-20(26(34)32(30-16)24-12-10-18(14-22(24)28)42(36,37)38)8-6-4-3-5-7-9-21-17(2)31-33(27(21)35)25-13-11-19(15-23(25)29)43(39,40)41;;/h3-15,30H,1-2H3,(H,36,37,38)(H,39,40,41);;/q;2*+1/p-2/b4-3+,7-5+,8-6+,21-9-;;/i28-2,29-2;;
InChIKeyCMOWLNMXBMNEPV-MHLCTAOGSA-L
MW888.40 g/mol
LogP-2.03
Rot. Bonds8

About disodium;3-(125I)iodo-4-[4-[(1E,3E,5E,7Z)-7-[1-(2-(125I)iodo-4-sulfonatophenyl)-3-methyl-5-oxopyrazol-4-ylidene]hepta-1,3,5-trienyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonate

disodium;3-(125I)iodo-4-[4-[(1E,3E,5E,7Z)-7-[1-(2-(125I)iodo-4-sulfonatophenyl)-3-methyl-5-oxopyrazol-4-ylidene]hepta-1,3,5-trienyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonate (PubChem CID 44519794) has the molecular formula C27H20I2N4Na2O8S2 and a molecular weight of 888.40 g/mol. Its IUPAC name is disodium;3-(125I)iodo-4-[4-[(1E,3E,5E,7Z)-7-[1-(2-(125I)iodo-4-sulfonatophenyl)-3-methyl-5-oxopyrazol-4-ylidene]hepta-1,3,5-trienyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonate.

Molecular Properties

Compound Namedisodium;3-(125I)iodo-4-[4-[(1E,3E,5E,7Z)-7-[1-(2-(125I)iodo-4-sulfonatophenyl)-3-methyl-5-oxopyrazol-4-ylidene]hepta-1,3,5-trienyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonate
PubChem CID44519794
Molecular FormulaC27H20I2N4Na2O8S2
Molecular Weight888.40 g/mol
Exact Mass887.86
IUPAC Namedisodium;3-(125I)iodo-4-[4-[(1E,3E,5E,7Z)-7-[1-(2-(125I)iodo-4-sulfonatophenyl)-3-methyl-5-oxopyrazol-4-ylidene]hepta-1,3,5-trienyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonate
SMILESCC1=NN(c2ccc(S(=O)(=O)[O-])cc2[125I])C(=O)/C1=C\C=C\C=C\C=C\c1c(C)[nH]n(-c2ccc(S(=O)(=O)[O-])cc2[125I])c1=O.[Na+].[Na+]
InChIInChI=1S/C27H22I2N4O8S2.2Na/c1-16-20(26(34)32(30-16)24-12-10-18(14-22(24)28)42(36,37)38)8-6-4-3-5-7-9-21-17(2)31-33(27(21)35)25-13-11-19(15-23(25)29)43(39,40)41;;/h3-15,30H,1-2H3,(H,36,37,38)(H,39,40,41);;/q;2*+1/p-2/b4-3+,7-5+,8-6+,21-9-;;/i28-2,29-2;;
InChIKeyCMOWLNMXBMNEPV-MHLCTAOGSA-L
XLogP-2.03
TPSA184.86 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500888.40
LogP ≤ 5-2.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze disodium;3-(125I)iodo-4-[4-[(1E,3E,5E,7Z)-7-[1-(2-(125I)iodo-4-sulfonatophenyl)-3-methyl-5-oxopyrazol-4-ylidene]hepta-1,3,5-trienyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonate with MolForge

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Related Compounds

disodium;4-[5-methyl-4-[(E,3Z)-3-[3-methyl-5-oxo-1-(4-sulfonatophenyl)pyrazol-4-ylidene]prop-1-enyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonate
CID 5490855
4-[5-methyl-4-[(3E,5E)-5-[3-methyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]penta-1,3-dienyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid
CID 91982156
dipotassium;4-[4-[(1E,3E,5E)-5-[3-ethyl-5-oxo-1-(4-sulfonatophenyl)pyrazol-4-ylidene]penta-1,3-dienyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonate
CID 59960572
dipotassium;4-[5-methyl-4-[(E,3E)-3-[3-methyl-1-(4-oxidoperoxysulfanylphenyl)-5-oxopyrazol-4-ylidene]prop-1-enyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonate
CID 59971626
disodium;4-[3-hydroxy-4-[(1E,3E,5E,7Z)-7-[1-(2-(125I)iodo-4-sulfonatophenyl)-3,5-dioxopyrazolidin-4-ylidene]hepta-1,3,5-trienyl]-5-oxo-1H-pyrazol-2-yl]-3-(125I)iodobenzenesulfonate
CID 44519460
2-[5-acetyl-4-[5-[3-acetyl-1-(2,5-disulfophenyl)-5-oxopyrazol-4-ylidene]penta-1,3-dienyl]-3-oxo-1H-pyrazol-2-yl]benzene-1,4-disulfonic acid
CID 15962492
4-[5-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)penta-2,4-dienylidene]-2,5-diphenylpyrazol-3-one
CID 74009411
4-[5-(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)penta-2,4-dienylidene]-2,5-dimethylpyrazol-3-one
CID 54003218
disodium;4-[5-ethoxycarbonyl-4-[(1Z,3E,5E)-5-[3-ethoxycarbonyl-5-oxo-1-(4-sulfonatophenyl)pyrazol-4-ylidene]penta-1,3-dienyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonate
CID 56841157
tetrapotassium;2-[(4E)-3-ethoxycarbonyl-4-[(E)-3-[5-methyl-2-(2-oxidoperoxysulfanyl-5-sulfonatophenyl)-3-oxo-1H-pyrazol-4-yl]prop-2-enylidene]-5-oxopyrazol-1-yl]-4-oxidoperoxysulfanylbenzenesulfonate
CID 59937639
dipotassium;4-[5-acetamido-4-[5-[3-acetamido-5-oxo-1-(4-sulfonatophenyl)pyrazol-4-ylidene]penta-1,3-dienyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonate
CID 59071866
4-[(4Z)-3-carboxy-4-[(2E,4E)-5-[5-carboxy-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]penta-2,4-dienylidene]-5-oxopyrazol-1-yl]benzenesulfonate
CID 59157153

Frequently Asked Questions

What is the IUPAC name of disodium;3-(125I)iodo-4-[4-[(1E,3E,5E,7Z)-7-[1-(2-(125I)iodo-4-sulfonatophenyl)-3-methyl-5-oxopyrazol-4-ylidene]hepta-1,3,5-trienyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonate?
The IUPAC name of disodium;3-(125I)iodo-4-[4-[(1E,3E,5E,7Z)-7-[1-(2-(125I)iodo-4-sulfonatophenyl)-3-methyl-5-oxopyrazol-4-ylidene]hepta-1,3,5-trienyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonate (CID 44519794) is disodium;3-(125I)iodo-4-[4-[(1E,3E,5E,7Z)-7-[1-(2-(125I)iodo-4-sulfonatophenyl)-3-methyl-5-oxopyrazol-4-ylidene]hepta-1,3,5-trienyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonate.
What is the SMILES notation for disodium;3-(125I)iodo-4-[4-[(1E,3E,5E,7Z)-7-[1-(2-(125I)iodo-4-sulfonatophenyl)-3-methyl-5-oxopyrazol-4-ylidene]hepta-1,3,5-trienyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonate?
The canonical SMILES for disodium;3-(125I)iodo-4-[4-[(1E,3E,5E,7Z)-7-[1-(2-(125I)iodo-4-sulfonatophenyl)-3-methyl-5-oxopyrazol-4-ylidene]hepta-1,3,5-trienyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonate is CC1=NN(c2ccc(S(=O)(=O)[O-])cc2[125I])C(=O)/C1=C\C=C\C=C\C=C\c1c(C)[nH]n(-c2ccc(S(=O)(=O)[O-])cc2[125I])c1=O.[Na+].[Na+].
What is the InChIKey of disodium;3-(125I)iodo-4-[4-[(1E,3E,5E,7Z)-7-[1-(2-(125I)iodo-4-sulfonatophenyl)-3-methyl-5-oxopyrazol-4-ylidene]hepta-1,3,5-trienyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonate?
The InChIKey is CMOWLNMXBMNEPV-MHLCTAOGSA-L. The full InChI is InChI=1S/C27H22I2N4O8S2.2Na/c1-16-20(26(34)32(30-16)24-12-10-18(14-22(24)28)42(36,37)38)8-6-4-3-5-7-9-21-17(2)31-33(27(21)35)25-13-11-19(15-23(25)29)43(39,40)41;;/h3-15,30H,1-2H3,(H,36,37,38)(H,39,40,41);;/q;2*+1/p-2/b4-3+,7-5+,8-6+,21-9-;;/i28-2,29-2;;.
What are the key properties of disodium;3-(125I)iodo-4-[4-[(1E,3E,5E,7Z)-7-[1-(2-(125I)iodo-4-sulfonatophenyl)-3-methyl-5-oxopyrazol-4-ylidene]hepta-1,3,5-trienyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonate?
disodium;3-(125I)iodo-4-[4-[(1E,3E,5E,7Z)-7-[1-(2-(125I)iodo-4-sulfonatophenyl)-3-methyl-5-oxopyrazol-4-ylidene]hepta-1,3,5-trienyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonate has a molecular weight of 888.40 g/mol, XLogP of -2.03, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;3-(125I)iodo-4-[4-[(1E,3E,5E,7Z)-7-[1-(2-(125I)iodo-4-sulfonatophenyl)-3-methyl-5-oxopyrazol-4-ylidene]hepta-1,3,5-trienyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonate is sourced from PubChem (CID 44519794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).