trisodium;2-[(1E,3E,5E,7E)-7-[6-(18F)fluoro-3,3-dimethyl-5-sulfonato-1-(2-sulfonatoethyl)indol-2-ylidene]-4-methylhepta-1,3,5-trienyl]-4-(125I)iodo-3,3-dimethyl-1-(2-sulfonatoethyl)indol-1-ium-5-sulfonate

C32H33FIN2Na3O12S4 — CID 25001128

IUPACtrisodium;2-[(1E,3E,5E,7E)-7-[6-(18F)fluoro-3,3-dimethyl-5-sulfonato-1-(2-sulfonatoethyl)indol-2-ylidene]-4-methylhepta-1,3,5-trienyl]-4-(125I)iodo-3,3-dimethyl-1-(2-sulfonatoethyl)indol-1-ium-5-sulfonate
SMILESCC(/C=C/C=C1/N(CCS(=O)(=O)[O-])c2cc([18F])c(S(=O)(=O)[O-])cc2C1(C)C)=C\C=C\C1=[N+](CCS(=O)(=O)[O-])c2ccc(S(=O)(=O)[O-])c([125I])c2C1(C)C.[Na+].[Na+].[Na+]
InChIInChI=1S/C32H36FIN2O12S4.3Na/c1-20(8-6-10-27-31(2,3)21-18-26(52(46,47)48)22(33)19-24(21)36(27)15-17-50(40,41)42)9-7-11-28-32(4,5)29-23(35(28)14-16-49(37,38)39)12-13-25(30(29)34)51(43,44)45;;;/h6-13,18-19H,14-17H2,1-5H3,(H3-,37,38,39,40,41,42,43,44,45,46,47,48);;;/q;3*+1/p-3/i33-1,34-2;;;
InChIKeyYPNNOVVDZUFJME-JXDVWYPLSA-K
MW977.76 g/mol
LogP-5.54
Rot. Bonds12

About trisodium;2-[(1E,3E,5E,7E)-7-[6-(18F)fluoro-3,3-dimethyl-5-sulfonato-1-(2-sulfonatoethyl)indol-2-ylidene]-4-methylhepta-1,3,5-trienyl]-4-(125I)iodo-3,3-dimethyl-1-(2-sulfonatoethyl)indol-1-ium-5-sulfonate

trisodium;2-[(1E,3E,5E,7E)-7-[6-(18F)fluoro-3,3-dimethyl-5-sulfonato-1-(2-sulfonatoethyl)indol-2-ylidene]-4-methylhepta-1,3,5-trienyl]-4-(125I)iodo-3,3-dimethyl-1-(2-sulfonatoethyl)indol-1-ium-5-sulfonate (PubChem CID 25001128) has the molecular formula C32H33FIN2Na3O12S4 and a molecular weight of 977.76 g/mol. Its IUPAC name is trisodium;2-[(1E,3E,5E,7E)-7-[6-(18F)fluoro-3,3-dimethyl-5-sulfonato-1-(2-sulfonatoethyl)indol-2-ylidene]-4-methylhepta-1,3,5-trienyl]-4-(125I)iodo-3,3-dimethyl-1-(2-sulfonatoethyl)indol-1-ium-5-sulfonate.

Molecular Properties

Compound Nametrisodium;2-[(1E,3E,5E,7E)-7-[6-(18F)fluoro-3,3-dimethyl-5-sulfonato-1-(2-sulfonatoethyl)indol-2-ylidene]-4-methylhepta-1,3,5-trienyl]-4-(125I)iodo-3,3-dimethyl-1-(2-sulfonatoethyl)indol-1-ium-5-sulfonate
PubChem CID25001128
Molecular FormulaC32H33FIN2Na3O12S4
Molecular Weight977.76 g/mol
Exact Mass976.97
IUPAC Nametrisodium;2-[(1E,3E,5E,7E)-7-[6-(18F)fluoro-3,3-dimethyl-5-sulfonato-1-(2-sulfonatoethyl)indol-2-ylidene]-4-methylhepta-1,3,5-trienyl]-4-(125I)iodo-3,3-dimethyl-1-(2-sulfonatoethyl)indol-1-ium-5-sulfonate
SMILESCC(/C=C/C=C1/N(CCS(=O)(=O)[O-])c2cc([18F])c(S(=O)(=O)[O-])cc2C1(C)C)=C\C=C\C1=[N+](CCS(=O)(=O)[O-])c2ccc(S(=O)(=O)[O-])c([125I])c2C1(C)C.[Na+].[Na+].[Na+]
InChIInChI=1S/C32H36FIN2O12S4.3Na/c1-20(8-6-10-27-31(2,3)21-18-26(52(46,47)48)22(33)19-24(21)36(27)15-17-50(40,41)42)9-7-11-28-32(4,5)29-23(35(28)14-16-49(37,38)39)12-13-25(30(29)34)51(43,44)45;;;/h6-13,18-19H,14-17H2,1-5H3,(H3-,37,38,39,40,41,42,43,44,45,46,47,48);;;/q;3*+1/p-3/i33-1,34-2;;;
InChIKeyYPNNOVVDZUFJME-JXDVWYPLSA-K
XLogP-5.54
TPSA235.05 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500977.76
LogP ≤ 5-5.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze trisodium;2-[(1E,3E,5E,7E)-7-[6-(18F)fluoro-3,3-dimethyl-5-sulfonato-1-(2-sulfonatoethyl)indol-2-ylidene]-4-methylhepta-1,3,5-trienyl]-4-(125I)iodo-3,3-dimethyl-1-(2-sulfonatoethyl)indol-1-ium-5-sulfonate with MolForge

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Related Compounds

trisodium;2-[7-[3,3-dimethyl-5-sulfonato-1-(2-sulfonatoethyl)indol-1-ium-2-yl]-4-methylhepta-2,4,6-trienylidene]-3,3-dimethyl-1-(2-sulfonatoethyl)indole-5-sulfonate
CID 73427367
(2E)-2-[(2E,4E,6E)-7-[4-(18F)fluoro-3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-1-ium-2-yl]-4-methylhepta-2,4,6-trienylidene]-4-(131I)iodo-3,3-dimethyl-1-(2-sulfoethyl)indole-5-sulfonic acid
CID 25000437
tetrasodium;(2E)-2-[(2E,4E,6E)-7-[3,3-dimethyl-5-sulfonato-1-(4-sulfonatobutyl)indol-1-ium-2-yl]-4-(2-sulfonatoethyl)hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate
CID 160662109
trisodium;2-[7-[3,3-dimethyl-5-sulfonato-1-(2-sulfonatoethyl)indol-1-ium-2-yl]-4-[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropyl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(2-sulfonatoethyl)indole-5-sulfonate
CID 72995870
disodium;(2E)-2-[(2E,4E,6E)-7-[5-carboxy-3,3-dimethyl-1-(2-sulfonatoethyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(2-sulfonatoethyl)indole-5-sulfonate
CID 140513808
(2E)-2-[(E,4E)-4-[(E)-3-[3,3-dimethyl-5-sulfonato-1-(2-sulfonatoethyl)indol-1-ium-2-yl]prop-2-enylidene]-11-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-11-oxoundec-2-enylidene]-3,3-dimethyl-1-(2-sulfonatoethyl)indole-5-sulfonate
CID 58601981
(2E)-2-[(2E,4E,6E)-4-[3-[3-[(2-bromoacetyl)amino]propylamino]-3-oxopropyl]-7-[3,3-dimethyl-5-sulfonato-1-(2-sulfonatoethyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(2-sulfonatoethyl)indole-5-sulfonate
CID 58601963
2-[(1Z,3Z,5Z,7Z)-7-[5-(dihydroxymethyl)-3,3-dimethyl-1-(2-sulfoethyl)indol-2-ylidene]-4-methylhepta-1,3,5-trienyl]-3,3-dimethyl-1-(2-sulfoethyl)indol-1-ium-5-carboxylic acid
CID 59100612
4-[2-[7-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]-4-methylhepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
CID 20611931
potassium 3-[(2E)-5-hydroxy-2-[3-[5-hydroxy-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate
CID 59104839
4-[2-[5-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]-3-methylpenta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
CID 59086716
9-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-1-ium-2-yl]-6-[3-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-2-ylidene]prop-1-enyl]nona-6,8-dienoic acid
CID 91051718

Frequently Asked Questions

What is the IUPAC name of trisodium;2-[(1E,3E,5E,7E)-7-[6-(18F)fluoro-3,3-dimethyl-5-sulfonato-1-(2-sulfonatoethyl)indol-2-ylidene]-4-methylhepta-1,3,5-trienyl]-4-(125I)iodo-3,3-dimethyl-1-(2-sulfonatoethyl)indol-1-ium-5-sulfonate?
The IUPAC name of trisodium;2-[(1E,3E,5E,7E)-7-[6-(18F)fluoro-3,3-dimethyl-5-sulfonato-1-(2-sulfonatoethyl)indol-2-ylidene]-4-methylhepta-1,3,5-trienyl]-4-(125I)iodo-3,3-dimethyl-1-(2-sulfonatoethyl)indol-1-ium-5-sulfonate (CID 25001128) is trisodium;2-[(1E,3E,5E,7E)-7-[6-(18F)fluoro-3,3-dimethyl-5-sulfonato-1-(2-sulfonatoethyl)indol-2-ylidene]-4-methylhepta-1,3,5-trienyl]-4-(125I)iodo-3,3-dimethyl-1-(2-sulfonatoethyl)indol-1-ium-5-sulfonate.
What is the SMILES notation for trisodium;2-[(1E,3E,5E,7E)-7-[6-(18F)fluoro-3,3-dimethyl-5-sulfonato-1-(2-sulfonatoethyl)indol-2-ylidene]-4-methylhepta-1,3,5-trienyl]-4-(125I)iodo-3,3-dimethyl-1-(2-sulfonatoethyl)indol-1-ium-5-sulfonate?
The canonical SMILES for trisodium;2-[(1E,3E,5E,7E)-7-[6-(18F)fluoro-3,3-dimethyl-5-sulfonato-1-(2-sulfonatoethyl)indol-2-ylidene]-4-methylhepta-1,3,5-trienyl]-4-(125I)iodo-3,3-dimethyl-1-(2-sulfonatoethyl)indol-1-ium-5-sulfonate is CC(/C=C/C=C1/N(CCS(=O)(=O)[O-])c2cc([18F])c(S(=O)(=O)[O-])cc2C1(C)C)=C\C=C\C1=[N+](CCS(=O)(=O)[O-])c2ccc(S(=O)(=O)[O-])c([125I])c2C1(C)C.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;2-[(1E,3E,5E,7E)-7-[6-(18F)fluoro-3,3-dimethyl-5-sulfonato-1-(2-sulfonatoethyl)indol-2-ylidene]-4-methylhepta-1,3,5-trienyl]-4-(125I)iodo-3,3-dimethyl-1-(2-sulfonatoethyl)indol-1-ium-5-sulfonate?
The InChIKey is YPNNOVVDZUFJME-JXDVWYPLSA-K. The full InChI is InChI=1S/C32H36FIN2O12S4.3Na/c1-20(8-6-10-27-31(2,3)21-18-26(52(46,47)48)22(33)19-24(21)36(27)15-17-50(40,41)42)9-7-11-28-32(4,5)29-23(35(28)14-16-49(37,38)39)12-13-25(30(29)34)51(43,44)45;;;/h6-13,18-19H,14-17H2,1-5H3,(H3-,37,38,39,40,41,42,43,44,45,46,47,48);;;/q;3*+1/p-3/i33-1,34-2;;;.
What are the key properties of trisodium;2-[(1E,3E,5E,7E)-7-[6-(18F)fluoro-3,3-dimethyl-5-sulfonato-1-(2-sulfonatoethyl)indol-2-ylidene]-4-methylhepta-1,3,5-trienyl]-4-(125I)iodo-3,3-dimethyl-1-(2-sulfonatoethyl)indol-1-ium-5-sulfonate?
trisodium;2-[(1E,3E,5E,7E)-7-[6-(18F)fluoro-3,3-dimethyl-5-sulfonato-1-(2-sulfonatoethyl)indol-2-ylidene]-4-methylhepta-1,3,5-trienyl]-4-(125I)iodo-3,3-dimethyl-1-(2-sulfonatoethyl)indol-1-ium-5-sulfonate has a molecular weight of 977.76 g/mol, XLogP of -5.54, 12 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;2-[(1E,3E,5E,7E)-7-[6-(18F)fluoro-3,3-dimethyl-5-sulfonato-1-(2-sulfonatoethyl)indol-2-ylidene]-4-methylhepta-1,3,5-trienyl]-4-(125I)iodo-3,3-dimethyl-1-(2-sulfonatoethyl)indol-1-ium-5-sulfonate is sourced from PubChem (CID 25001128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).