(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

C32H37FIN2O12S4+ — CID 25000437

IUPAC(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
SMILESCC(/C=C/C=C1/N(CCS(=O)(=O)O)c2ccc(S(=O)(=O)O)c([131I])c2C1(C)C)=C\C=C\C1=[N+](CCS(=O)(=O)O)c2ccc(S(=O)(=O)O)c([18F])c2C1(C)C
InChIInChI=1S/C32H36FIN2O12S4/c1-20(8-6-10-25-31(2,3)27-21(35(25)16-18-49(37,38)39)12-14-23(29(27)33)51(43,44)45)9-7-11-26-32(4,5)28-22(36(26)17-19-50(40,41)42)13-15-24(30(28)34)52(46,47)48/h6-15H,16-19H2,1-5H3,(H3-,37,38,39,40,41,42,43,44,45,46,47,48)/p+1/i33-1,34+4
InChIKeyNAMWDPZZPHOZGL-AQBBLDATSA-O
MW918.83 g/mol
LogP4.82
Rot. Bonds12

About (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

(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 (PubChem CID 25000437) has the molecular formula C32H37FIN2O12S4+ and a molecular weight of 918.83 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID25000437
Molecular FormulaC32H37FIN2O12S4+
Molecular Weight918.83 g/mol
Exact Mass918.03
IUPAC Name(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
SMILESCC(/C=C/C=C1/N(CCS(=O)(=O)O)c2ccc(S(=O)(=O)O)c([131I])c2C1(C)C)=C\C=C\C1=[N+](CCS(=O)(=O)O)c2ccc(S(=O)(=O)O)c([18F])c2C1(C)C
InChIInChI=1S/C32H36FIN2O12S4/c1-20(8-6-10-25-31(2,3)27-21(35(25)16-18-49(37,38)39)12-14-23(29(27)33)51(43,44)45)9-7-11-26-32(4,5)28-22(36(26)17-19-50(40,41)42)13-15-24(30(28)34)52(46,47)48/h6-15H,16-19H2,1-5H3,(H3-,37,38,39,40,41,42,43,44,45,46,47,48)/p+1/i33-1,34+4
InChIKeyNAMWDPZZPHOZGL-AQBBLDATSA-O
XLogP4.82
TPSA223.73 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500918.83
LogP ≤ 54.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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 (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 with MolForge

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Related Compounds

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
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
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-[1,1-dimethyl-7,9-disulfo-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indole-7,9-disulfonic acid
CID 10170815
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
4-[(2Z)-2-[5-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
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CID 53260914
4-[(2E)-2-[5-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
CID 91972104
4-[(2E)-2-[(2E,4E,6E,8E,10E,12E)-13-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]trideca-2,4,6,8,10,12-hexaenylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
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(2Z)-1,1-dimethyl-3-(3-sulfopropyl)-2-[5-[1,1,7-trimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]benzo[e]indole-7-sulfonic acid
CID 162026399
(2Z)-2-[(2Z,4E)-3-bromo-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid
CID 137305867

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(/C=C/C=C1/N(CCS(=O)(=O)O)c2ccc(S(=O)(=O)O)c([131I])c2C1(C)C)=C\C=C\C1=[N+](CCS(=O)(=O)O)c2ccc(S(=O)(=O)O)c([18F])c2C1(C)C.
What is the InChIKey of (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?
The InChIKey is NAMWDPZZPHOZGL-AQBBLDATSA-O. The full InChI is InChI=1S/C32H36FIN2O12S4/c1-20(8-6-10-25-31(2,3)27-21(35(25)16-18-49(37,38)39)12-14-23(29(27)33)51(43,44)45)9-7-11-26-32(4,5)28-22(36(26)17-19-50(40,41)42)13-15-24(30(28)34)52(46,47)48/h6-15H,16-19H2,1-5H3,(H3-,37,38,39,40,41,42,43,44,45,46,47,48)/p+1/i33-1,34+4.
What are the key properties of (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?
(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 has a molecular weight of 918.83 g/mol, XLogP of 4.82, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 25000437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).