trisodium;2-[5-[5-chloro-3,3-dimethyl-7-(4-sulfonatobutyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]-3-[3-[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]phenyl]penta-2,4-dienylidene]-1,1-dimethyl-3-(4-sulfonatobutyl)-6H-benzo[e]indol-6-ide-8-sulfonate;sulfur trioxide

C51H54ClN4Na3O16S4 — CID 161493665

IUPACtrisodium;2-[5-[5-chloro-3,3-dimethyl-7-(4-sulfonatobutyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]-3-[3-[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]phenyl]penta-2,4-dienylidene]-1,1-dimethyl-3-(4-sulfonatobutyl)-6H-benzo[e]indol-6-ide-8-sulfonate;sulfur trioxide
SMILESCC1(C)C(C=CC(=CC=C2N(CCCCS(=O)(=O)[O-])c3ccc4[c-]cc(S(=O)(=O)[O-])cc4c3C2(C)C)c2cccc(CCCCC(=O)ON3C(=O)CCC3=O)c2)=Nc2c1cc(Cl)c[n+]2CCCCS(=O)(=O)[O-].O=S(=O)=O.[Na+].[Na+].[Na+]
InChIInChI=1S/C51H57ClN4O13S3.3Na.O3S/c1-50(2)41-31-38(52)33-54(26-7-9-28-70(60,61)62)49(41)53-43(50)22-18-35(37-14-11-13-34(30-37)12-5-6-15-47(59)69-56-45(57)24-25-46(56)58)19-23-44-51(3,4)48-40-32-39(72(66,67)68)20-16-36(40)17-21-42(48)55(44)27-8-10-29-71(63,64)65;;;;1-4(2)3/h11,13-14,17-23,30-33H,5-10,12,15,24-29H2,1-4H3,(H,60,61,62)(H,63,64,65)(H,66,67,68);;;;/q;3*+1;/p-3
InChIKeyAGKPCBDGJSOFPR-UHFFFAOYSA-K
MW1211.70 g/mol
LogP-2.85
Rot. Bonds21

About trisodium;2-[5-[5-chloro-3,3-dimethyl-7-(4-sulfonatobutyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]-3-[3-[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]phenyl]penta-2,4-dienylidene]-1,1-dimethyl-3-(4-sulfonatobutyl)-6H-benzo[e]indol-6-ide-8-sulfonate;sulfur trioxide

trisodium;2-[5-[5-chloro-3,3-dimethyl-7-(4-sulfonatobutyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]-3-[3-[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]phenyl]penta-2,4-dienylidene]-1,1-dimethyl-3-(4-sulfonatobutyl)-6H-benzo[e]indol-6-ide-8-sulfonate;sulfur trioxide (PubChem CID 161493665) has the molecular formula C51H54ClN4Na3O16S4 and a molecular weight of 1211.70 g/mol. Its IUPAC name is trisodium;2-[5-[5-chloro-3,3-dimethyl-7-(4-sulfonatobutyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]-3-[3-[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]phenyl]penta-2,4-dienylidene]-1,1-dimethyl-3-(4-sulfonatobutyl)-6H-benzo[e]indol-6-ide-8-sulfonate;sulfur trioxide.

Molecular Properties

Compound Nametrisodium;2-[5-[5-chloro-3,3-dimethyl-7-(4-sulfonatobutyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]-3-[3-[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]phenyl]penta-2,4-dienylidene]-1,1-dimethyl-3-(4-sulfonatobutyl)-6H-benzo[e]indol-6-ide-8-sulfonate;sulfur trioxide
PubChem CID161493665
Molecular FormulaC51H54ClN4Na3O16S4
Molecular Weight1211.70 g/mol
Exact Mass1210.18
IUPAC Nametrisodium;2-[5-[5-chloro-3,3-dimethyl-7-(4-sulfonatobutyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]-3-[3-[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]phenyl]penta-2,4-dienylidene]-1,1-dimethyl-3-(4-sulfonatobutyl)-6H-benzo[e]indol-6-ide-8-sulfonate;sulfur trioxide
SMILESCC1(C)C(C=CC(=CC=C2N(CCCCS(=O)(=O)[O-])c3ccc4[c-]cc(S(=O)(=O)[O-])cc4c3C2(C)C)c2cccc(CCCCC(=O)ON3C(=O)CCC3=O)c2)=Nc2c1cc(Cl)c[n+]2CCCCS(=O)(=O)[O-].O=S(=O)=O.[Na+].[Na+].[Na+]
InChIInChI=1S/C51H57ClN4O13S3.3Na.O3S/c1-50(2)41-31-38(52)33-54(26-7-9-28-70(60,61)62)49(41)53-43(50)22-18-35(37-14-11-13-34(30-37)12-5-6-15-47(59)69-56-45(57)24-25-46(56)58)19-23-44-51(3,4)48-40-32-39(72(66,67)68)20-16-36(40)17-21-42(48)55(44)27-8-10-29-71(63,64)65;;;;1-4(2)3/h11,13-14,17-23,30-33H,5-10,12,15,24-29H2,1-4H3,(H,60,61,62)(H,63,64,65)(H,66,67,68);;;;/q;3*+1;/p-3
InChIKeyAGKPCBDGJSOFPR-UHFFFAOYSA-K
XLogP-2.85
TPSA305.97 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds21
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001211.70
LogP ≤ 5-2.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze trisodium;2-[5-[5-chloro-3,3-dimethyl-7-(4-sulfonatobutyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]-3-[3-[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]phenyl]penta-2,4-dienylidene]-1,1-dimethyl-3-(4-sulfonatobutyl)-6H-benzo[e]indol-6-ide-8-sulfonate;sulfur trioxide with MolForge

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Related Compounds

pentasodium;2-[(1E,3Z,5E)-5-[1,1-dimethyl-6-sulfonato-3-(4-sulfonatobutyl)-8H-benzo[e]indol-8-id-2-ylidene]-3-[3-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phenyl]penta-1,3-dienyl]-1,1-dimethyl-3-(4-sulfonatobutyl)-6H-benzo[e]indol-3-ium-6-ide-8-sulfonate;bis(sulfur trioxide)
CID 161181998
4-[(2E)-2-[(2Z,4E)-5-(7-butyl-5-chloro-3,3-dimethylpyrrolo[2,3-b]pyridin-7-ium-2-yl)-3-(3-propylphenyl)penta-2,4-dienylidene]-3,3-dimethyl-5-(sulfomethyl)indol-1-yl]butane-1-sulfonic acid
CID 148518773
2-[5-[5-chloro-3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]-3-[3-[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropyl]phenyl]penta-2,4-dienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid
CID 76512474
disodium;4-[2-[4-chloro-7-[5-chloro-3,3-dimethyl-7-(4-sulfonatobutyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-5H-indol-5-id-1-yl]butane-1-sulfonate;sulfur trioxide
CID 157067394
4-[2-[7-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
CID 155891150
(2E)-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(2E,4E)-5-[5-[methoxy(methyl)carbamoyl]-3,3-dimethyl-7-propylpyrrolo[2,3-b]pyridin-7-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid
CID 118026447
(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[5-chloro-3,3-dimethyl-7-(4-sulfobutyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid
CID 140619093
2-[3-[3-[5-(2,5-dihydroxypyrrol-1-yl)oxy-5-oxopentyl]phenyl]-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid
CID 91416171
(2E)-2-[(E)-3-[5-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexoxy]-methylcarbamoyl]-3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid
CID 129058893
1-[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]-3-(2-methoxyethyl)-2-[3-[1-(2-methoxyethyl)-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methylindole-5-sulfonate
CID 157356744
hexasodium;(2E)-2-[(2E,4Z,6E)-5-[3-(4-carboxybutyl)phenyl]-7-[1,1-dimethyl-6,8-disulfonato-3-(4-sulfonatobutyl)-2H-benzo[e]indol-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indole-6,8-disulfonate
CID 71544499
sodium 4-[(2E)-2-[(2E,4E)-5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate
CID 58528039

Frequently Asked Questions

What is the IUPAC name of trisodium;2-[5-[5-chloro-3,3-dimethyl-7-(4-sulfonatobutyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]-3-[3-[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]phenyl]penta-2,4-dienylidene]-1,1-dimethyl-3-(4-sulfonatobutyl)-6H-benzo[e]indol-6-ide-8-sulfonate;sulfur trioxide?
The IUPAC name of trisodium;2-[5-[5-chloro-3,3-dimethyl-7-(4-sulfonatobutyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]-3-[3-[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]phenyl]penta-2,4-dienylidene]-1,1-dimethyl-3-(4-sulfonatobutyl)-6H-benzo[e]indol-6-ide-8-sulfonate;sulfur trioxide (CID 161493665) is trisodium;2-[5-[5-chloro-3,3-dimethyl-7-(4-sulfonatobutyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]-3-[3-[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]phenyl]penta-2,4-dienylidene]-1,1-dimethyl-3-(4-sulfonatobutyl)-6H-benzo[e]indol-6-ide-8-sulfonate;sulfur trioxide.
What is the SMILES notation for trisodium;2-[5-[5-chloro-3,3-dimethyl-7-(4-sulfonatobutyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]-3-[3-[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]phenyl]penta-2,4-dienylidene]-1,1-dimethyl-3-(4-sulfonatobutyl)-6H-benzo[e]indol-6-ide-8-sulfonate;sulfur trioxide?
The canonical SMILES for trisodium;2-[5-[5-chloro-3,3-dimethyl-7-(4-sulfonatobutyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]-3-[3-[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]phenyl]penta-2,4-dienylidene]-1,1-dimethyl-3-(4-sulfonatobutyl)-6H-benzo[e]indol-6-ide-8-sulfonate;sulfur trioxide is CC1(C)C(C=CC(=CC=C2N(CCCCS(=O)(=O)[O-])c3ccc4[c-]cc(S(=O)(=O)[O-])cc4c3C2(C)C)c2cccc(CCCCC(=O)ON3C(=O)CCC3=O)c2)=Nc2c1cc(Cl)c[n+]2CCCCS(=O)(=O)[O-].O=S(=O)=O.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;2-[5-[5-chloro-3,3-dimethyl-7-(4-sulfonatobutyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]-3-[3-[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]phenyl]penta-2,4-dienylidene]-1,1-dimethyl-3-(4-sulfonatobutyl)-6H-benzo[e]indol-6-ide-8-sulfonate;sulfur trioxide?
The InChIKey is AGKPCBDGJSOFPR-UHFFFAOYSA-K. The full InChI is InChI=1S/C51H57ClN4O13S3.3Na.O3S/c1-50(2)41-31-38(52)33-54(26-7-9-28-70(60,61)62)49(41)53-43(50)22-18-35(37-14-11-13-34(30-37)12-5-6-15-47(59)69-56-45(57)24-25-46(56)58)19-23-44-51(3,4)48-40-32-39(72(66,67)68)20-16-36(40)17-21-42(48)55(44)27-8-10-29-71(63,64)65;;;;1-4(2)3/h11,13-14,17-23,30-33H,5-10,12,15,24-29H2,1-4H3,(H,60,61,62)(H,63,64,65)(H,66,67,68);;;;/q;3*+1;/p-3.
What are the key properties of trisodium;2-[5-[5-chloro-3,3-dimethyl-7-(4-sulfonatobutyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]-3-[3-[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]phenyl]penta-2,4-dienylidene]-1,1-dimethyl-3-(4-sulfonatobutyl)-6H-benzo[e]indol-6-ide-8-sulfonate;sulfur trioxide?
trisodium;2-[5-[5-chloro-3,3-dimethyl-7-(4-sulfonatobutyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]-3-[3-[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]phenyl]penta-2,4-dienylidene]-1,1-dimethyl-3-(4-sulfonatobutyl)-6H-benzo[e]indol-6-ide-8-sulfonate;sulfur trioxide has a molecular weight of 1211.70 g/mol, XLogP of -2.85, 21 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;2-[5-[5-chloro-3,3-dimethyl-7-(4-sulfonatobutyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]-3-[3-[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]phenyl]penta-2,4-dienylidene]-1,1-dimethyl-3-(4-sulfonatobutyl)-6H-benzo[e]indol-6-ide-8-sulfonate;sulfur trioxide is sourced from PubChem (CID 161493665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).