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

C34H39Cl2N3Na2O9S3 — CID 157067394

IUPACdisodium;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
SMILESCC1(C)C(=CC=CC(Cl)=CC=CC2=Nc3c(cc(Cl)c[n+]3CCCCS(=O)(=O)[O-])C2(C)C)N(CCCCS(=O)(=O)[O-])c2cc[c-]cc21.O=S(=O)=O.[Na+].[Na+]
InChIInChI=1S/C34H41Cl2N3O6S2.2Na.O3S/c1-33(2)28-23-26(36)24-38(19-7-9-21-46(40,41)42)32(28)37-30(33)17-11-13-25(35)14-12-18-31-34(3,4)27-15-5-6-16-29(27)39(31)20-8-10-22-47(43,44)45;;;1-4(2)3/h6,11-18,23-24H,7-10,19-22H2,1-4H3,(H,40,41,42)(H,43,44,45);;;/q;2*+1;/p-2
InChIKeyZHKPQGMUKXJXMN-UHFFFAOYSA-L
MW846.78 g/mol
LogP-0.64
Rot. Bonds14

About 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

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 (PubChem CID 157067394) has the molecular formula C34H39Cl2N3Na2O9S3 and a molecular weight of 846.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedisodium;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
PubChem CID157067394
Molecular FormulaC34H39Cl2N3Na2O9S3
Molecular Weight846.78 g/mol
Exact Mass845.10
IUPAC Namedisodium;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
SMILESCC1(C)C(=CC=CC(Cl)=CC=CC2=Nc3c(cc(Cl)c[n+]3CCCCS(=O)(=O)[O-])C2(C)C)N(CCCCS(=O)(=O)[O-])c2cc[c-]cc21.O=S(=O)=O.[Na+].[Na+]
InChIInChI=1S/C34H41Cl2N3O6S2.2Na.O3S/c1-33(2)28-23-26(36)24-38(19-7-9-21-46(40,41)42)32(28)37-30(33)17-11-13-25(35)14-12-18-31-34(3,4)27-15-5-6-16-29(27)39(31)20-8-10-22-47(43,44)45;;;1-4(2)3/h6,11-18,23-24H,7-10,19-22H2,1-4H3,(H,40,41,42)(H,43,44,45);;;/q;2*+1;/p-2
InChIKeyZHKPQGMUKXJXMN-UHFFFAOYSA-L
XLogP-0.64
TPSA185.09 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500846.78
LogP ≤ 5-0.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

(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
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
disodium;3-[(2E)-2-[(2E)-2-[3-[(E)-2-(7-butyl-3,3-dimethylpyrrolo[2,3-b]pyridin-7-ium-2-yl)ethenyl]-2-(4-carboxyphenyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-5H-indol-5-id-1-yl]propane-1-sulfonate;sulfur trioxide
CID 159860180
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
3-[2-[(1E,3E,5E)-5-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-5-[methoxy(methyl)carbamoyl]-3,3-dimethylpyrrolo[2,3-b]pyridin-7-ium-7-yl]propane-1-sulfonate
CID 140640674
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
potassium 4-[(2E)-5-chloro-2-[(2E,4E,6E)-7-[5-chloro-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate
CID 156685332
disodium;(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3,3-dimethyl-7-(3-sulfonatopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(3-sulfonatopropyl)indole-5-sulfonate
CID 140673010
(2E)-2-[(2E,4E)-5-(5-bromo-3,3-dimethyl-7-propylpyrrolo[2,3-b]pyridin-7-ium-2-yl)penta-2,4-dienylidene]-1-(5-carboxypentyl)-3,3-dimethylindole-5-sulfonate
CID 168842502
(2Z)-2-[(2Z,4Z,6E)-4-chloro-7-[3,3-dimethyl-1-(4-sulfobutyl)-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid
CID 59100601
3-[(2E)-2-[(E)-3-(7-hexyl-3,3-dimethylpyrrolo[2,3-b]pyridin-7-ium-2-yl)prop-2-enylidene]-3,3-dimethylpyrrolo[2,3-b]pyridin-1-yl]propane-1-sulfonate
CID 59073313
undecasodium;1-(4-carboxybutyl)-2-[7-[1-(4-carboxybutyl)-3,3,5-trimethylindol-2-ylidene]-4-methylhepta-1,3,5-trienyl]-3,3-dimethylindol-1-ium-5-sulfonate;3-[2-[7-[1-(2-carboxylatoethyl)-3,3-dimethyl-5-phosphonatoindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3,5-trimethylindol-1-yl]propanoate;3-[2-[7-[1-(2-carboxylatoethyl)-3,3-dimethyl-5-phosphonatoindol-1-ium-2-yl]-4-methylhepta-2,4,6-trienylidene]-3,3,5-trimethylindol-1-yl]propanoate;1-(carboxymethyl)-2-[7-[1-(carboxymethyl)-3,3,5-trimethylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethylindol-1-ium-5-sulfonate;(2E)-2-[(2E,4E,6E)-7-[3,3-dimethyl-1-(2-sulfonatoethyl)-5H-indol-1-ium-5-id-2-yl]-4-methylhepta-2,4,6-trienylidene]-3,3-dimethyl-1-(2-sulfonatoethyl)indole-5-sulfonate;sulfur trioxide
CID 158635878

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)C(=CC=CC(Cl)=CC=CC2=Nc3c(cc(Cl)c[n+]3CCCCS(=O)(=O)[O-])C2(C)C)N(CCCCS(=O)(=O)[O-])c2cc[c-]cc21.O=S(=O)=O.[Na+].[Na+].
What is the InChIKey of 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?
The InChIKey is ZHKPQGMUKXJXMN-UHFFFAOYSA-L. The full InChI is InChI=1S/C34H41Cl2N3O6S2.2Na.O3S/c1-33(2)28-23-26(36)24-38(19-7-9-21-46(40,41)42)32(28)37-30(33)17-11-13-25(35)14-12-18-31-34(3,4)27-15-5-6-16-29(27)39(31)20-8-10-22-47(43,44)45;;;1-4(2)3/h6,11-18,23-24H,7-10,19-22H2,1-4H3,(H,40,41,42)(H,43,44,45);;;/q;2*+1;/p-2.
What are the key properties of 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?
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 has a molecular weight of 846.78 g/mol, XLogP of -0.64, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157067394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).