potassium 2-[3-[5-[(2-chloroacetyl)amino]-1,3,3-trimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-[3-(trioxido-λ4-sulfanyl)propyl]indole-5-sulfonate

C29H33ClKN3O7S2-2 — CID 50910698

About potassium 2-[3-[5-[(2-chloroacetyl)amino]-1,3,3-trimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-[3-(trioxido-λ4-sulfanyl)propyl]indole-5-sulfonate

potassium 2-[3-[5-[(2-chloroacetyl)amino]-1,3,3-trimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-[3-(trioxido-λ4-sulfanyl)propyl]indole-5-sulfonate (PubChem CID 50910698) has the molecular formula C29H33ClKN3O7S2-2 and a molecular weight of 674.28 g/mol. Its IUPAC name is potassium 2-[3-[5-[(2-chloroacetyl)amino]-1,3,3-trimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-[3-(trioxido-λ4-sulfanyl)propyl]indole-5-sulfonate.

Molecular Properties

• Compound Name: potassium 2-[3-[5-[(2-chloroacetyl)amino]-1,3,3-trimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-[3-(trioxido-λ4-sulfanyl)propyl]indole-5-sulfonate
• PubChem CID: 50910698
• Molecular Formula: C29H33ClKN3O7S2-2
• Molecular Weight: 674.28 g/mol
• Exact Mass: 673.11
• IUPAC Name: potassium 2-[3-[5-[(2-chloroacetyl)amino]-1,3,3-trimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-[3-(trioxido-λ4-sulfanyl)propyl]indole-5-sulfonate
• SMILES: C[N+]1=C(C=CC=C2N(CCCS([O-])([O-])[O-])c3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(C)c2cc(NC(=O)CCl)ccc21.[K+]
• InChI: InChI=1S/C29H36ClN3O7S2.K/c1-28(2)21-16-19(31-27(34)18-30)10-12-23(21)32(5)25(28)8-6-9-26-29(3,4)22-17-20(42(38,39)40)11-13-24(22)33(26)14-7-15-41(35,36)37;/h6,8-13,16-17H,7,14-15,18H2,1-5H3,(H4-,31,34,35,36,37,38,39,40);/q;+1/p-3
• InChIKey: LFGGGBZXENGBHS-UHFFFAOYSA-K
• XLogP: 1.60
• TPSA: 161.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	674.28
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of potassium 2-[3-[5-[(2-chloroacetyl)amino]-1,3,3-trimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-[3-(trioxido-λ4-sulfanyl)propyl]indole-5-sulfonate?

The IUPAC name of potassium 2-[3-[5-[(2-chloroacetyl)amino]-1,3,3-trimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-[3-(trioxido-λ4-sulfanyl)propyl]indole-5-sulfonate (CID 50910698) is potassium 2-[3-[5-[(2-chloroacetyl)amino]-1,3,3-trimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-[3-(trioxido-λ4-sulfanyl)propyl]indole-5-sulfonate.

What is the SMILES notation for potassium 2-[3-[5-[(2-chloroacetyl)amino]-1,3,3-trimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-[3-(trioxido-λ4-sulfanyl)propyl]indole-5-sulfonate?

The canonical SMILES for potassium 2-[3-[5-[(2-chloroacetyl)amino]-1,3,3-trimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-[3-(trioxido-λ4-sulfanyl)propyl]indole-5-sulfonate is C[N+]1=C(C=CC=C2N(CCCS([O-])([O-])[O-])c3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(C)c2cc(NC(=O)CCl)ccc21.[K+].

What is the InChIKey of potassium 2-[3-[5-[(2-chloroacetyl)amino]-1,3,3-trimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-[3-(trioxido-λ4-sulfanyl)propyl]indole-5-sulfonate?

The InChIKey is LFGGGBZXENGBHS-UHFFFAOYSA-K. The full InChI is InChI=1S/C29H36ClN3O7S2.K/c1-28(2)21-16-19(31-27(34)18-30)10-12-23(21)32(5)25(28)8-6-9-26-29(3,4)22-17-20(42(38,39)40)11-13-24(22)33(26)14-7-15-41(35,36)37;/h6,8-13,16-17H,7,14-15,18H2,1-5H3,(H4-,31,34,35,36,37,38,39,40);/q;+1/p-3.

What are the key properties of potassium 2-[3-[5-[(2-chloroacetyl)amino]-1,3,3-trimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-[3-(trioxido-λ4-sulfanyl)propyl]indole-5-sulfonate?

potassium 2-[3-[5-[(2-chloroacetyl)amino]-1,3,3-trimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-[3-(trioxido-λ4-sulfanyl)propyl]indole-5-sulfonate has a molecular weight of 674.28 g/mol, XLogP of 1.60, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for potassium 2-[3-[5-[(2-chloroacetyl)amino]-1,3,3-trimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-[3-(trioxido-λ4-sulfanyl)propyl]indole-5-sulfonate is sourced from PubChem (CID 50910698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).