6-[(2Z)-2-[(2E,4E)-5-[5-bromo-3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]penta-2,4-dienylidene]-1-methyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-1-yl]hexanoic acid

C39H47BrN3O14S4+ — CID 23586460

IUPAC6-[(2Z)-2-[(2E,4E)-5-[5-bromo-3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]penta-2,4-dienylidene]-1-methyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-1-yl]hexanoic acid
SMILESCC1(C)C(/C=C/C=C/C=C2\N(CCCS(=O)(=O)O)c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c3C2(C)CCCCCC(=O)O)=Nc2c1cc(Br)c[n+]2CCCS(=O)(=O)O
InChIInChI=1S/C39H46BrN3O14S4/c1-38(2)30-22-26(40)25-42(18-10-20-58(46,47)48)37(30)41-33(38)12-6-4-7-13-34-39(3,17-9-5-8-14-35(44)45)36-29-23-27(60(52,53)54)24-32(61(55,56)57)28(29)15-16-31(36)43(34)19-11-21-59(49,50)51/h4,6-7,12-13,15-16,22-25H,5,8-11,14,17-21H2,1-3H3,(H4-,44,45,46,47,48,49,50,51,52,53,54,55,56,57)/p+1
InChIKeyQUWFAXUTKUWCBE-UHFFFAOYSA-O
MW989.98 g/mol
LogP6.11
Rot. Bonds19

About 6-[(2Z)-2-[(2E,4E)-5-[5-bromo-3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]penta-2,4-dienylidene]-1-methyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-1-yl]hexanoic acid

6-[(2Z)-2-[(2E,4E)-5-[5-bromo-3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]penta-2,4-dienylidene]-1-methyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-1-yl]hexanoic acid (PubChem CID 23586460) has the molecular formula C39H47BrN3O14S4+ and a molecular weight of 989.98 g/mol. Its IUPAC name is 6-[(2Z)-2-[(2E,4E)-5-[5-bromo-3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]penta-2,4-dienylidene]-1-methyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-1-yl]hexanoic acid.

Molecular Properties

Compound Name6-[(2Z)-2-[(2E,4E)-5-[5-bromo-3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]penta-2,4-dienylidene]-1-methyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-1-yl]hexanoic acid
PubChem CID23586460
Molecular FormulaC39H47BrN3O14S4+
Molecular Weight989.98 g/mol
Exact Mass988.11
IUPAC Name6-[(2Z)-2-[(2E,4E)-5-[5-bromo-3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]penta-2,4-dienylidene]-1-methyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-1-yl]hexanoic acid
SMILESCC1(C)C(/C=C/C=C/C=C2\N(CCCS(=O)(=O)O)c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c3C2(C)CCCCCC(=O)O)=Nc2c1cc(Br)c[n+]2CCCS(=O)(=O)O
InChIInChI=1S/C39H46BrN3O14S4/c1-38(2)30-22-26(40)25-42(18-10-20-58(46,47)48)37(30)41-33(38)12-6-4-7-13-34-39(3,17-9-5-8-14-35(44)45)36-29-23-27(60(52,53)54)24-32(61(55,56)57)28(29)15-16-31(36)43(34)19-11-21-59(49,50)51/h4,6-7,12-13,15-16,22-25H,5,8-11,14,17-21H2,1-3H3,(H4-,44,45,46,47,48,49,50,51,52,53,54,55,56,57)/p+1
InChIKeyQUWFAXUTKUWCBE-UHFFFAOYSA-O
XLogP6.11
TPSA274.26 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500989.98
LogP ≤ 56.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 6-[(2Z)-2-[(2E,4E)-5-[5-bromo-3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]penta-2,4-dienylidene]-1-methyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-1-yl]hexanoic acid with MolForge

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Related Compounds

6-[2-[5-[3-(2-methoxyethyl)-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-3-yl]hexanoic acid
CID 123277068
6-[2-[5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-3-yl]hexanoic acid
CID 73223999
6-[2-[5-[1,6-dimethyl-8-sulfo-1,3-bis(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid
CID 147304276
6-[2-[7-[3-(2-methoxyethyl)-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid
CID 123390436
6-[(2E)-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-2-[(2E,4E)-5-[3-[2-(2-methoxyethoxy)ethyl]-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-methyl-6,8-disulfobenzo[e]indol-3-yl]hexanoic acid
CID 89407253
6-[2-[7-[3-(2-methoxyethyl)-1-methyl-8-sulfo-1-(3-sulfopropyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid
CID 123562166
6-[1-(2-methoxyethyl)-2-[7-[3-(2-methoxyethyl)-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1-methyl-6,8-disulfobenzo[e]indol-3-yl]hexanoic acid
CID 123534424
6-[2-[(1E,3E,5E)-5-[3,6-bis(2-methoxyethyl)-1-methyl-8-sulfo-1-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid
CID 89412607
6-[2-[(1E,3E,5E,7E)-7-[3-(2-methoxyethyl)-6-(2-methoxyethylsulfamoyl)-1-methyl-8-sulfo-1-(3-sulfopropyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid
CID 89412681
2-[3-[3-(5-carboxypentyl)-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1,3-bis(3-sulfopropyl)benzo[e]indole-7-carboxylic acid
CID 175629349
(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
2-[3-[5-amino-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-1-methyl-1,3-bis(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid
CID 148914713

Frequently Asked Questions

What is the IUPAC name of 6-[(2Z)-2-[(2E,4E)-5-[5-bromo-3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]penta-2,4-dienylidene]-1-methyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-1-yl]hexanoic acid?
The IUPAC name of 6-[(2Z)-2-[(2E,4E)-5-[5-bromo-3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]penta-2,4-dienylidene]-1-methyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-1-yl]hexanoic acid (CID 23586460) is 6-[(2Z)-2-[(2E,4E)-5-[5-bromo-3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]penta-2,4-dienylidene]-1-methyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-1-yl]hexanoic acid.
What is the SMILES notation for 6-[(2Z)-2-[(2E,4E)-5-[5-bromo-3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]penta-2,4-dienylidene]-1-methyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-1-yl]hexanoic acid?
The canonical SMILES for 6-[(2Z)-2-[(2E,4E)-5-[5-bromo-3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]penta-2,4-dienylidene]-1-methyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-1-yl]hexanoic acid is CC1(C)C(/C=C/C=C/C=C2\N(CCCS(=O)(=O)O)c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c3C2(C)CCCCCC(=O)O)=Nc2c1cc(Br)c[n+]2CCCS(=O)(=O)O.
What is the InChIKey of 6-[(2Z)-2-[(2E,4E)-5-[5-bromo-3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]penta-2,4-dienylidene]-1-methyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-1-yl]hexanoic acid?
The InChIKey is QUWFAXUTKUWCBE-UHFFFAOYSA-O. The full InChI is InChI=1S/C39H46BrN3O14S4/c1-38(2)30-22-26(40)25-42(18-10-20-58(46,47)48)37(30)41-33(38)12-6-4-7-13-34-39(3,17-9-5-8-14-35(44)45)36-29-23-27(60(52,53)54)24-32(61(55,56)57)28(29)15-16-31(36)43(34)19-11-21-59(49,50)51/h4,6-7,12-13,15-16,22-25H,5,8-11,14,17-21H2,1-3H3,(H4-,44,45,46,47,48,49,50,51,52,53,54,55,56,57)/p+1.
What are the key properties of 6-[(2Z)-2-[(2E,4E)-5-[5-bromo-3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]penta-2,4-dienylidene]-1-methyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-1-yl]hexanoic acid?
6-[(2Z)-2-[(2E,4E)-5-[5-bromo-3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]penta-2,4-dienylidene]-1-methyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-1-yl]hexanoic acid has a molecular weight of 989.98 g/mol, XLogP of 6.11, 19 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2Z)-2-[(2E,4E)-5-[5-bromo-3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]penta-2,4-dienylidene]-1-methyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-1-yl]hexanoic acid is sourced from PubChem (CID 23586460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).