potassium 4-[(2E)-2-[(E)-3-[1,1-dimethyl-3-(sulfomethyl)inden-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate

C29H34KNO6S2 — CID 59966757

IUPACpotassium 4-[(2E)-2-[(E)-3-[1,1-dimethyl-3-(sulfomethyl)inden-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate
SMILESCC1(C)C(/C=C/C=C2/N(CCCCS(=O)(=O)[O-])c3ccccc3C2(C)C)=C(CS(=O)(=O)O)c2ccccc21.[K+]
InChIInChI=1S/C29H35NO6S2.K/c1-28(2)23-13-6-5-12-21(23)22(20-38(34,35)36)24(28)15-11-17-27-29(3,4)25-14-7-8-16-26(25)30(27)18-9-10-19-37(31,32)33;/h5-8,11-17H,9-10,18-20H2,1-4H3,(H,31,32,33)(H,34,35,36);/q;+1/p-1/b15-11+,27-17+;
InChIKeyGASVEZLJWSQECX-SPUNVNDXSA-M
MW595.82 g/mol
LogP2.19
Rot. Bonds9

About potassium 4-[(2E)-2-[(E)-3-[1,1-dimethyl-3-(sulfomethyl)inden-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate

potassium 4-[(2E)-2-[(E)-3-[1,1-dimethyl-3-(sulfomethyl)inden-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate (PubChem CID 59966757) has the molecular formula C29H34KNO6S2 and a molecular weight of 595.82 g/mol. Its IUPAC name is potassium 4-[(2E)-2-[(E)-3-[1,1-dimethyl-3-(sulfomethyl)inden-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate.

Molecular Properties

Compound Namepotassium 4-[(2E)-2-[(E)-3-[1,1-dimethyl-3-(sulfomethyl)inden-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate
PubChem CID59966757
Molecular FormulaC29H34KNO6S2
Molecular Weight595.82 g/mol
Exact Mass595.15
IUPAC Namepotassium 4-[(2E)-2-[(E)-3-[1,1-dimethyl-3-(sulfomethyl)inden-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate
SMILESCC1(C)C(/C=C/C=C2/N(CCCCS(=O)(=O)[O-])c3ccccc3C2(C)C)=C(CS(=O)(=O)O)c2ccccc21.[K+]
InChIInChI=1S/C29H35NO6S2.K/c1-28(2)23-13-6-5-12-21(23)22(20-38(34,35)36)24(28)15-11-17-27-29(3,4)25-14-7-8-16-26(25)30(27)18-9-10-19-37(31,32)33;/h5-8,11-17H,9-10,18-20H2,1-4H3,(H,31,32,33)(H,34,35,36);/q;+1/p-1/b15-11+,27-17+;
InChIKeyGASVEZLJWSQECX-SPUNVNDXSA-M
XLogP2.19
TPSA114.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.82
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze potassium 4-[(2E)-2-[(E)-3-[1,1-dimethyl-3-(sulfomethyl)inden-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of potassium 4-[(2E)-2-[(E)-3-[1,1-dimethyl-3-(sulfomethyl)inden-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate?
The IUPAC name of potassium 4-[(2E)-2-[(E)-3-[1,1-dimethyl-3-(sulfomethyl)inden-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate (CID 59966757) is potassium 4-[(2E)-2-[(E)-3-[1,1-dimethyl-3-(sulfomethyl)inden-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate.
What is the SMILES notation for potassium 4-[(2E)-2-[(E)-3-[1,1-dimethyl-3-(sulfomethyl)inden-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate?
The canonical SMILES for potassium 4-[(2E)-2-[(E)-3-[1,1-dimethyl-3-(sulfomethyl)inden-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate is CC1(C)C(/C=C/C=C2/N(CCCCS(=O)(=O)[O-])c3ccccc3C2(C)C)=C(CS(=O)(=O)O)c2ccccc21.[K+].
What is the InChIKey of potassium 4-[(2E)-2-[(E)-3-[1,1-dimethyl-3-(sulfomethyl)inden-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate?
The InChIKey is GASVEZLJWSQECX-SPUNVNDXSA-M. The full InChI is InChI=1S/C29H35NO6S2.K/c1-28(2)23-13-6-5-12-21(23)22(20-38(34,35)36)24(28)15-11-17-27-29(3,4)25-14-7-8-16-26(25)30(27)18-9-10-19-37(31,32)33;/h5-8,11-17H,9-10,18-20H2,1-4H3,(H,31,32,33)(H,34,35,36);/q;+1/p-1/b15-11+,27-17+;.
What are the key properties of potassium 4-[(2E)-2-[(E)-3-[1,1-dimethyl-3-(sulfomethyl)inden-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate?
potassium 4-[(2E)-2-[(E)-3-[1,1-dimethyl-3-(sulfomethyl)inden-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate has a molecular weight of 595.82 g/mol, XLogP of 2.19, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 4-[(2E)-2-[(E)-3-[1,1-dimethyl-3-(sulfomethyl)inden-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate is sourced from PubChem (CID 59966757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).