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

C25H16I2N4Na2O10S2 — CID 44519460

IUPACdisodium;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
SMILESO=C1NN(c2ccc(S(=O)(=O)[O-])cc2[125I])C(=O)/C1=C\C=C\C=C\C=C\c1c(O)n(-c2ccc(S(=O)(=O)[O-])cc2[125I])[nH]c1=O.[Na+].[Na+]
InChIInChI=1S/C25H18I2N4O10S2.2Na/c26-18-12-14(42(36,37)38)8-10-20(18)30-24(34)16(22(32)28-30)6-4-2-1-3-5-7-17-23(33)29-31(25(17)35)21-11-9-15(13-19(21)27)43(39,40)41;;/h1-13,34H,(H,28,32)(H,29,33)(H,36,37,38)(H,39,40,41);;/q;2*+1/p-2/b2-1+,5-3+,6-4+,17-7-;;/i26-2,27-2;;
InChIKeyOQNMBOWDOURFOJ-RPEAYCMRSA-L
MW892.34 g/mol
LogP-3.97
Rot. Bonds8

About 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

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 (PubChem CID 44519460) has the molecular formula C25H16I2N4Na2O10S2 and a molecular weight of 892.34 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedisodium;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
PubChem CID44519460
Molecular FormulaC25H16I2N4Na2O10S2
Molecular Weight892.34 g/mol
Exact Mass891.82
IUPAC Namedisodium;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
SMILESO=C1NN(c2ccc(S(=O)(=O)[O-])cc2[125I])C(=O)/C1=C\C=C\C=C\C=C\c1c(O)n(-c2ccc(S(=O)(=O)[O-])cc2[125I])[nH]c1=O.[Na+].[Na+]
InChIInChI=1S/C25H18I2N4O10S2.2Na/c26-18-12-14(42(36,37)38)8-10-20(18)30-24(34)16(22(32)28-30)6-4-2-1-3-5-7-17-23(33)29-31(25(17)35)21-11-9-15(13-19(21)27)43(39,40)41;;/h1-13,34H,(H,28,32)(H,29,33)(H,36,37,38)(H,39,40,41);;/q;2*+1/p-2/b2-1+,5-3+,6-4+,17-7-;;/i26-2,27-2;;
InChIKeyOQNMBOWDOURFOJ-RPEAYCMRSA-L
XLogP-3.97
TPSA221.83 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500892.34
LogP ≤ 5-3.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_D(46)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1NN(c2ccc(S(=O)(=O)[O-])cc2[125I])C(=O)/C1=C\C=C\C=C\C=C\c1c(O)n(-c2ccc(S(=O)(=O)[O-])cc2[125I])[nH]c1=O.[Na+].[Na+].
What is the InChIKey of 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?
The InChIKey is OQNMBOWDOURFOJ-RPEAYCMRSA-L. The full InChI is InChI=1S/C25H18I2N4O10S2.2Na/c26-18-12-14(42(36,37)38)8-10-20(18)30-24(34)16(22(32)28-30)6-4-2-1-3-5-7-17-23(33)29-31(25(17)35)21-11-9-15(13-19(21)27)43(39,40)41;;/h1-13,34H,(H,28,32)(H,29,33)(H,36,37,38)(H,39,40,41);;/q;2*+1/p-2/b2-1+,5-3+,6-4+,17-7-;;/i26-2,27-2;;.
What are the key properties of 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?
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 has a molecular weight of 892.34 g/mol, XLogP of -3.97, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 44519460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).