potassium 1-ethyl-2-[3-(1-hex-5-ynyl-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole-5-sulfonate

C31H35KN2O6S2 — CID 72779063

About potassium 1-ethyl-2-[3-(1-hex-5-ynyl-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole-5-sulfonate

potassium 1-ethyl-2-[3-(1-hex-5-ynyl-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole-5-sulfonate (PubChem CID 72779063) has the molecular formula C31H35KN2O6S2 and a molecular weight of 634.86 g/mol. Its IUPAC name is potassium 1-ethyl-2-[3-(1-hex-5-ynyl-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole-5-sulfonate.

Molecular Properties

• Compound Name: potassium 1-ethyl-2-[3-(1-hex-5-ynyl-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole-5-sulfonate
• PubChem CID: 72779063
• Molecular Formula: C31H35KN2O6S2
• Molecular Weight: 634.86 g/mol
• Exact Mass: 634.16
• IUPAC Name: potassium 1-ethyl-2-[3-(1-hex-5-ynyl-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole-5-sulfonate
• SMILES: C#CCCCC[N+]1=C(C=CC=C2N(CC)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)[O-])ccc21.[K+]
• InChI: InChI=1S/C31H36N2O6S2.K/c1-7-9-10-11-19-33-27-18-16-23(41(37,38)39)21-25(27)31(5,6)29(33)14-12-13-28-30(3,4)24-20-22(40(34,35)36)15-17-26(24)32(28)8-2;/h1,12-18,20-21H,8-11,19H2,2-6H3,(H-,34,35,36,37,38,39);/q;+1/p-1
• InChIKey: AWFZKOAGVYBNAO-UHFFFAOYSA-M
• XLogP: 1.94
• TPSA: 120.65 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.86
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of potassium 1-ethyl-2-[3-(1-hex-5-ynyl-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole-5-sulfonate?

The IUPAC name of potassium 1-ethyl-2-[3-(1-hex-5-ynyl-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole-5-sulfonate (CID 72779063) is potassium 1-ethyl-2-[3-(1-hex-5-ynyl-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole-5-sulfonate.

What is the SMILES notation for potassium 1-ethyl-2-[3-(1-hex-5-ynyl-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole-5-sulfonate?

The canonical SMILES for potassium 1-ethyl-2-[3-(1-hex-5-ynyl-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole-5-sulfonate is C#CCCCC[N+]1=C(C=CC=C2N(CC)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)[O-])ccc21.[K+].

What is the InChIKey of potassium 1-ethyl-2-[3-(1-hex-5-ynyl-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole-5-sulfonate?

The InChIKey is AWFZKOAGVYBNAO-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H36N2O6S2.K/c1-7-9-10-11-19-33-27-18-16-23(41(37,38)39)21-25(27)31(5,6)29(33)14-12-13-28-30(3,4)24-20-22(40(34,35)36)15-17-26(24)32(28)8-2;/h1,12-18,20-21H,8-11,19H2,2-6H3,(H-,34,35,36,37,38,39);/q;+1/p-1.

What are the key properties of potassium 1-ethyl-2-[3-(1-hex-5-ynyl-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole-5-sulfonate?

potassium 1-ethyl-2-[3-(1-hex-5-ynyl-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole-5-sulfonate has a molecular weight of 634.86 g/mol, XLogP of 1.94, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for potassium 1-ethyl-2-[3-(1-hex-5-ynyl-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole-5-sulfonate is sourced from PubChem (CID 72779063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).