potassium 3-[(2E)-5-hydroxy-2-[3-[5-hydroxy-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate

C29H35KN2O8S2 — CID 59104839

IUPACpotassium 3-[(2E)-5-hydroxy-2-[3-[5-hydroxy-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate
SMILESCC1(C)C(C=C/C=C2/N(CCCS(=O)(=O)[O-])c3ccc(O)cc3C2(C)C)=[N+](CCCS(=O)(=O)[O-])c2ccc(O)cc21.[K+]
InChIInChI=1S/C29H36N2O8S2.K/c1-28(2)22-18-20(32)10-12-24(22)30(14-6-16-40(34,35)36)26(28)8-5-9-27-29(3,4)23-19-21(33)11-13-25(23)31(27)15-7-17-41(37,38)39;/h5,8-13,18-19H,6-7,14-17H2,1-4H3,(H3-,32,33,34,35,36,37,38,39);/q;+1/p-1
InChIKeyFMGOKHOOICEDFM-UHFFFAOYSA-M
MW642.84 g/mol
LogP0.59
Rot. Bonds10

About potassium 3-[(2E)-5-hydroxy-2-[3-[5-hydroxy-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate

potassium 3-[(2E)-5-hydroxy-2-[3-[5-hydroxy-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate (PubChem CID 59104839) has the molecular formula C29H35KN2O8S2 and a molecular weight of 642.84 g/mol. Its IUPAC name is potassium 3-[(2E)-5-hydroxy-2-[3-[5-hydroxy-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate.

Molecular Properties

Compound Namepotassium 3-[(2E)-5-hydroxy-2-[3-[5-hydroxy-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate
PubChem CID59104839
Molecular FormulaC29H35KN2O8S2
Molecular Weight642.84 g/mol
Exact Mass642.15
IUPAC Namepotassium 3-[(2E)-5-hydroxy-2-[3-[5-hydroxy-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate
SMILESCC1(C)C(C=C/C=C2/N(CCCS(=O)(=O)[O-])c3ccc(O)cc3C2(C)C)=[N+](CCCS(=O)(=O)[O-])c2ccc(O)cc21.[K+]
InChIInChI=1S/C29H36N2O8S2.K/c1-28(2)22-18-20(32)10-12-24(22)30(14-6-16-40(34,35)36)26(28)8-5-9-27-29(3,4)23-19-21(33)11-13-25(23)31(27)15-7-17-41(37,38)39;/h5,8-13,18-19H,6-7,14-17H2,1-4H3,(H3-,32,33,34,35,36,37,38,39);/q;+1/p-1
InChIKeyFMGOKHOOICEDFM-UHFFFAOYSA-M
XLogP0.59
TPSA161.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.84
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze potassium 3-[(2E)-5-hydroxy-2-[3-[5-hydroxy-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate with MolForge

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Related Compounds

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
trisodium;2-[(E,3Z)-3-[3,3-dimethyl-5-(oxidooxymethyl)-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-5-carboxylate
CID 59100596
3-[(2E)-2-[(2E,4E,6E)-7-[5-carboxy-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3,5-trimethylindol-1-yl]propane-1-sulfonate
CID 160745859
3-[2-[(E,3E)-3-[5-carboxy-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-5-formyloxy-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate
CID 140577262
potassium 4-[(2E)-2-[3-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate
CID 91866385
3-[2-[5-[3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate
CID 59088417
3-[2-[7-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]propane-1-sulfonate
CID 171902143
4-[5-(carboxymethyl)-2-[3-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate
CID 123345800
sodium 4-[(2E)-2-[(E)-3-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-(methylcarbamoyl)indol-1-yl]butane-1-sulfonate
CID 161277742
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
1-ethyl-2-[3-(1-ethyl-5-hydroxy-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindol-5-ol
CID 73299972
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

Frequently Asked Questions

What is the IUPAC name of potassium 3-[(2E)-5-hydroxy-2-[3-[5-hydroxy-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate?
The IUPAC name of potassium 3-[(2E)-5-hydroxy-2-[3-[5-hydroxy-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate (CID 59104839) is potassium 3-[(2E)-5-hydroxy-2-[3-[5-hydroxy-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate.
What is the SMILES notation for potassium 3-[(2E)-5-hydroxy-2-[3-[5-hydroxy-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate?
The canonical SMILES for potassium 3-[(2E)-5-hydroxy-2-[3-[5-hydroxy-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate is CC1(C)C(C=C/C=C2/N(CCCS(=O)(=O)[O-])c3ccc(O)cc3C2(C)C)=[N+](CCCS(=O)(=O)[O-])c2ccc(O)cc21.[K+].
What is the InChIKey of potassium 3-[(2E)-5-hydroxy-2-[3-[5-hydroxy-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate?
The InChIKey is FMGOKHOOICEDFM-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H36N2O8S2.K/c1-28(2)22-18-20(32)10-12-24(22)30(14-6-16-40(34,35)36)26(28)8-5-9-27-29(3,4)23-19-21(33)11-13-25(23)31(27)15-7-17-41(37,38)39;/h5,8-13,18-19H,6-7,14-17H2,1-4H3,(H3-,32,33,34,35,36,37,38,39);/q;+1/p-1.
What are the key properties of potassium 3-[(2E)-5-hydroxy-2-[3-[5-hydroxy-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate?
potassium 3-[(2E)-5-hydroxy-2-[3-[5-hydroxy-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate has a molecular weight of 642.84 g/mol, XLogP of 0.59, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 3-[(2E)-5-hydroxy-2-[3-[5-hydroxy-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate is sourced from PubChem (CID 59104839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).