(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

C35H44ClN2O12S4+ — CID 59100601

IUPAC(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
SMILESCC1(C)C(/C=C/C=C(Cl)/C=C\C=C2/N(CCCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)=[N+](CCCCS(=O)(=O)O)c2ccc(SOOO)cc21
InChIInChI=1S/C35H43ClN2O12S4/c1-34(2)28-23-26(51-50-49-39)15-17-30(28)37(19-5-7-21-52(40,41)42)32(34)13-9-11-25(36)12-10-14-33-35(3,4)29-24-27(54(46,47)48)16-18-31(29)38(33)20-6-8-22-53(43,44)45/h9-18,23-24H,5-8,19-22H2,1-4H3,(H3-,39,40,41,42,43,44,45,46,47,48)/p+1
InChIKeyFXYHQOPEPDELAI-UHFFFAOYSA-O
MW848.46 g/mol
LogP6.99
Rot. Bonds18

About (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

(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 (PubChem CID 59100601) has the molecular formula C35H44ClN2O12S4+ and a molecular weight of 848.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID59100601
Molecular FormulaC35H44ClN2O12S4+
Molecular Weight848.46 g/mol
Exact Mass847.15
IUPAC Name(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
SMILESCC1(C)C(/C=C/C=C(Cl)/C=C\C=C2/N(CCCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)=[N+](CCCCS(=O)(=O)O)c2ccc(SOOO)cc21
InChIInChI=1S/C35H43ClN2O12S4/c1-34(2)28-23-26(51-50-49-39)15-17-30(28)37(19-5-7-21-52(40,41)42)32(34)13-9-11-25(36)12-10-14-33-35(3,4)29-24-27(54(46,47)48)16-18-31(29)38(33)20-6-8-22-53(43,44)45/h9-18,23-24H,5-8,19-22H2,1-4H3,(H3-,39,40,41,42,43,44,45,46,47,48)/p+1
InChIKeyFXYHQOPEPDELAI-UHFFFAOYSA-O
XLogP6.99
TPSA208.05 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500848.46
LogP ≤ 56.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

2-[(3E)-3-[3,3-dimethyl-1-(2-sulfoethyl)-5-(trioxidanylsulfanyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
CID 59098575
3-[(1E,3Z,5E,7E)-1-[3,3-dimethyl-1-(4-sulfobutyl)-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]-7-[3,3-dimethyl-5-sulfo-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]hepta-1,3,5-trien-4-yl]benzoic acid
CID 59623531
6-[2-[(1E,3E,5E,7E)-7-[3,3-dimethyl-1-(2-sulfoethyl)-5-(trioxidanylsulfanyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
CID 59439515
6-[(2E)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]-3-methylpenta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid
CID 59080735
2-[3-[3,3-dimethyl-1-(sulfomethyl)-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(sulfomethyl)indole-5-sulfonic acid
CID 58648847
2-[3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid
CID 58195778
6-[2-[(1E,3E,5Z)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]hexanoic acid
CID 59060427
2-[2-[3-[2-[3,3-dimethyl-1-(4-sulfobutyl)-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(6-oxoheptyl)indole-5-sulfonic acid
CID 76598216
6-[2-[(1E,3E,5E,7Z)-7-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
CID 126455180
4-[2-[(1E,3E,5E,7E)-7-[5-[(5,5-dimethyl-4-oxohexyl)-methylsulfamoyl]-3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]butane-1-sulfonic acid
CID 59399975
7-[[(2Z,4E)-5-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]-2-[(E,3E)-3-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]prop-1-enyl]penta-2,4-dienoyl]amino]heptanoic acid
CID 170338717
tripotassium;(2E)-2-[(2E,4E,6E)-7-[3,3-dimethyl-5-oxidoperoxysulfanyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate
CID 59973264

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)C(/C=C/C=C(Cl)/C=C\C=C2/N(CCCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)=[N+](CCCCS(=O)(=O)O)c2ccc(SOOO)cc21.
What is the InChIKey of (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?
The InChIKey is FXYHQOPEPDELAI-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H43ClN2O12S4/c1-34(2)28-23-26(51-50-49-39)15-17-30(28)37(19-5-7-21-52(40,41)42)32(34)13-9-11-25(36)12-10-14-33-35(3,4)29-24-27(54(46,47)48)16-18-31(29)38(33)20-6-8-22-53(43,44)45/h9-18,23-24H,5-8,19-22H2,1-4H3,(H3-,39,40,41,42,43,44,45,46,47,48)/p+1.
What are the key properties of (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?
(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 has a molecular weight of 848.46 g/mol, XLogP of 6.99, 18 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 59100601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).