potassium 2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)-2H-indole-5-sulfonate

C36H44ClKN2O12S4 — CID 166070377

IUPACpotassium 2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)-2H-indole-5-sulfonate
SMILESCC1(C)/C(=C\C=C2/CCCC(/C=C/C3N(CCCS(=O)(=O)O)c4ccc(S(=O)(=O)[O-])cc4C3(C)C)=C2Cl)N(CCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc21.[K+]
InChIInChI=1S/C36H45ClN2O12S4.K/c1-35(2)28-22-26(54(46,47)48)12-14-30(28)38(18-6-20-52(40,41)42)32(35)16-10-24-8-5-9-25(34(24)37)11-17-33-36(3,4)29-23-27(55(49,50)51)13-15-31(29)39(33)19-7-21-53(43,44)45;/h10-17,22-23,32H,5-9,18-21H2,1-4H3,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51);/q;+1/p-1/b16-10+,25-11+,33-17+;
InChIKeyRRSYBCIBUCSZPV-RKPHNPLYSA-M
MW899.57 g/mol
LogP2.70
Rot. Bonds13

About potassium 2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)-2H-indole-5-sulfonate

potassium 2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)-2H-indole-5-sulfonate (PubChem CID 166070377) has the molecular formula C36H44ClKN2O12S4 and a molecular weight of 899.57 g/mol. Its IUPAC name is potassium 2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)-2H-indole-5-sulfonate.

Molecular Properties

Compound Namepotassium 2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)-2H-indole-5-sulfonate
PubChem CID166070377
Molecular FormulaC36H44ClKN2O12S4
Molecular Weight899.57 g/mol
Exact Mass898.11
IUPAC Namepotassium 2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)-2H-indole-5-sulfonate
SMILESCC1(C)/C(=C\C=C2/CCCC(/C=C/C3N(CCCS(=O)(=O)O)c4ccc(S(=O)(=O)[O-])cc4C3(C)C)=C2Cl)N(CCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc21.[K+]
InChIInChI=1S/C36H45ClN2O12S4.K/c1-35(2)28-22-26(54(46,47)48)12-14-30(28)38(18-6-20-52(40,41)42)32(35)16-10-24-8-5-9-25(34(24)37)11-17-33-36(3,4)29-23-27(55(49,50)51)13-15-31(29)39(33)19-7-21-53(43,44)45;/h10-17,22-23,32H,5-9,18-21H2,1-4H3,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51);/q;+1/p-1/b16-10+,25-11+,33-17+;
InChIKeyRRSYBCIBUCSZPV-RKPHNPLYSA-M
XLogP2.70
TPSA226.79 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500899.57
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze potassium 2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)-2H-indole-5-sulfonate with MolForge

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Related Compounds

4-[2-[(E)-2-[(3Z)-2-chloro-3-[(2Z)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-2H-indol-1-yl]butane-1-sulfonic acid
CID 129186406
(2E)-1-benzyl-2-[(2E)-2-[3-[(E)-2-(1-benzyl-3,3-dimethyl-5-sulfo-2H-indol-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole-5-sulfonic acid
CID 134941025
4-[2-[2-[2-chloro-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclopenten-1-yl]ethenyl]-3,3-dimethyl-2H-indol-1-yl]butane-1-sulfonic acid
CID 175036545
4-[2-[(E)-2-[(3E)-3-[(2E)-2-[1-[6-(5-aminohexylamino)-6-oxohexyl]-3,3,5-trimethylindol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3,3,5-trimethyl-2H-indol-1-yl]butane-1-sulfonic acid
CID 90380495
4-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethyl-2H-benzo[e]indol-3-yl]butane-1-sulfonic acid
CID 130211230
3-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]-2H-indol-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium
CID 158490908
3-aminopropanoic acid;2-[(E)-2-[(3E)-2-(2-carboxyethylamino)-3-[(2Z)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonate;2-[(E)-2-[(3E)-2-chloro-3-[(2Z)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonate
CID 160624131
3-[(2E)-5-chloro-2-[(2E)-2-[2-chloro-3-[(E)-2-(5-chloro-3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid
CID 153427899
(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole-5-sulfonic acid
CID 167996638
(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
3-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethyl-2,3-dihydrocyclopenta[a]naphthalen-3-yl]propane-1-sulfonic acid
CID 21365439
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

Frequently Asked Questions

What is the IUPAC name of potassium 2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)-2H-indole-5-sulfonate?
The IUPAC name of potassium 2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)-2H-indole-5-sulfonate (CID 166070377) is potassium 2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)-2H-indole-5-sulfonate.
What is the SMILES notation for potassium 2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)-2H-indole-5-sulfonate?
The canonical SMILES for potassium 2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)-2H-indole-5-sulfonate is CC1(C)/C(=C\C=C2/CCCC(/C=C/C3N(CCCS(=O)(=O)O)c4ccc(S(=O)(=O)[O-])cc4C3(C)C)=C2Cl)N(CCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc21.[K+].
What is the InChIKey of potassium 2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)-2H-indole-5-sulfonate?
The InChIKey is RRSYBCIBUCSZPV-RKPHNPLYSA-M. The full InChI is InChI=1S/C36H45ClN2O12S4.K/c1-35(2)28-22-26(54(46,47)48)12-14-30(28)38(18-6-20-52(40,41)42)32(35)16-10-24-8-5-9-25(34(24)37)11-17-33-36(3,4)29-23-27(55(49,50)51)13-15-31(29)39(33)19-7-21-53(43,44)45;/h10-17,22-23,32H,5-9,18-21H2,1-4H3,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51);/q;+1/p-1/b16-10+,25-11+,33-17+;.
What are the key properties of potassium 2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)-2H-indole-5-sulfonate?
potassium 2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)-2H-indole-5-sulfonate has a molecular weight of 899.57 g/mol, XLogP of 2.70, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)-2H-indole-5-sulfonate is sourced from PubChem (CID 166070377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).