potassium (2E)-1-(5-carboxypentyl)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-3,3-dimethyl-5-oxidooxysulfanyl-1,2-dihydroindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonate

C37H47KN2O9S2 — CID 59871072

IUPACpotassium (2E)-1-(5-carboxypentyl)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-3,3-dimethyl-5-oxidooxysulfanyl-1,2-dihydroindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonate
SMILESCC1(C)/C(=C\C=C\C=C\C2[NH+](CCCCCC(=O)O)c3ccc(SO[O-])cc3C2(C)C)N(CCCCCC(=O)O)c2ccc(S(=O)(=O)[O-])cc21.[K+]
InChIInChI=1S/C37H48N2O9S2.K/c1-36(2)28-24-26(49-48-44)18-20-30(28)38(22-12-6-10-16-34(40)41)32(36)14-8-5-9-15-33-37(3,4)29-25-27(50(45,46)47)19-21-31(29)39(33)23-13-7-11-17-35(42)43;/h5,8-9,14-15,18-21,24-25,32,44H,6-7,10-13,16-17,22-23H2,1-4H3,(H,40,41)(H,42,43)(H,45,46,47);/q;+1/p-1/b9-5+,14-8+,33-15+;
InChIKeyZWCMUOXGUALQMZ-KKNFEPPOSA-M
MW767.02 g/mol
LogP2.15
Rot. Bonds18

About potassium (2E)-1-(5-carboxypentyl)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-3,3-dimethyl-5-oxidooxysulfanyl-1,2-dihydroindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonate

potassium (2E)-1-(5-carboxypentyl)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-3,3-dimethyl-5-oxidooxysulfanyl-1,2-dihydroindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonate (PubChem CID 59871072) has the molecular formula C37H47KN2O9S2 and a molecular weight of 767.02 g/mol. Its IUPAC name is potassium (2E)-1-(5-carboxypentyl)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-3,3-dimethyl-5-oxidooxysulfanyl-1,2-dihydroindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonate.

Molecular Properties

Compound Namepotassium (2E)-1-(5-carboxypentyl)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-3,3-dimethyl-5-oxidooxysulfanyl-1,2-dihydroindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonate
PubChem CID59871072
Molecular FormulaC37H47KN2O9S2
Molecular Weight767.02 g/mol
Exact Mass766.24
IUPAC Namepotassium (2E)-1-(5-carboxypentyl)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-3,3-dimethyl-5-oxidooxysulfanyl-1,2-dihydroindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonate
SMILESCC1(C)/C(=C\C=C\C=C\C2[NH+](CCCCCC(=O)O)c3ccc(SO[O-])cc3C2(C)C)N(CCCCCC(=O)O)c2ccc(S(=O)(=O)[O-])cc21.[K+]
InChIInChI=1S/C37H48N2O9S2.K/c1-36(2)28-24-26(49-48-44)18-20-30(28)38(22-12-6-10-16-34(40)41)32(36)14-8-5-9-15-33-37(3,4)29-25-27(50(45,46)47)19-21-31(29)39(33)23-13-7-11-17-35(42)43;/h5,8-9,14-15,18-21,24-25,32,44H,6-7,10-13,16-17,22-23H2,1-4H3,(H,40,41)(H,42,43)(H,45,46,47);/q;+1/p-1/b9-5+,14-8+,33-15+;
InChIKeyZWCMUOXGUALQMZ-KKNFEPPOSA-M
XLogP2.15
TPSA171.77 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500767.02
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze potassium (2E)-1-(5-carboxypentyl)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-3,3-dimethyl-5-oxidooxysulfanyl-1,2-dihydroindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of potassium (2E)-1-(5-carboxypentyl)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-3,3-dimethyl-5-oxidooxysulfanyl-1,2-dihydroindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonate?
The IUPAC name of potassium (2E)-1-(5-carboxypentyl)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-3,3-dimethyl-5-oxidooxysulfanyl-1,2-dihydroindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonate (CID 59871072) is potassium (2E)-1-(5-carboxypentyl)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-3,3-dimethyl-5-oxidooxysulfanyl-1,2-dihydroindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonate.
What is the SMILES notation for potassium (2E)-1-(5-carboxypentyl)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-3,3-dimethyl-5-oxidooxysulfanyl-1,2-dihydroindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonate?
The canonical SMILES for potassium (2E)-1-(5-carboxypentyl)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-3,3-dimethyl-5-oxidooxysulfanyl-1,2-dihydroindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonate is CC1(C)/C(=C\C=C\C=C\C2[NH+](CCCCCC(=O)O)c3ccc(SO[O-])cc3C2(C)C)N(CCCCCC(=O)O)c2ccc(S(=O)(=O)[O-])cc21.[K+].
What is the InChIKey of potassium (2E)-1-(5-carboxypentyl)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-3,3-dimethyl-5-oxidooxysulfanyl-1,2-dihydroindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonate?
The InChIKey is ZWCMUOXGUALQMZ-KKNFEPPOSA-M. The full InChI is InChI=1S/C37H48N2O9S2.K/c1-36(2)28-24-26(49-48-44)18-20-30(28)38(22-12-6-10-16-34(40)41)32(36)14-8-5-9-15-33-37(3,4)29-25-27(50(45,46)47)19-21-31(29)39(33)23-13-7-11-17-35(42)43;/h5,8-9,14-15,18-21,24-25,32,44H,6-7,10-13,16-17,22-23H2,1-4H3,(H,40,41)(H,42,43)(H,45,46,47);/q;+1/p-1/b9-5+,14-8+,33-15+;.
What are the key properties of potassium (2E)-1-(5-carboxypentyl)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-3,3-dimethyl-5-oxidooxysulfanyl-1,2-dihydroindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonate?
potassium (2E)-1-(5-carboxypentyl)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-3,3-dimethyl-5-oxidooxysulfanyl-1,2-dihydroindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonate has a molecular weight of 767.02 g/mol, XLogP of 2.15, 18 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for potassium (2E)-1-(5-carboxypentyl)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-3,3-dimethyl-5-oxidooxysulfanyl-1,2-dihydroindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonate is sourced from PubChem (CID 59871072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).