potassium;1-[[4-(1-carboxyethyl)phenyl]methyl]-2-[5-[1-[[4-(1-carboxyethyl)phenyl]methyl]-3,3-dimethyl-5H-indol-1-ium-5-id-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonate;sulfur trioxide

C45H45KN2O10S2 — CID 158894743

About potassium;1-[[4-(1-carboxyethyl)phenyl]methyl]-2-[5-[1-[[4-(1-carboxyethyl)phenyl]methyl]-3,3-dimethyl-5H-indol-1-ium-5-id-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonate;sulfur trioxide

potassium;1-[[4-(1-carboxyethyl)phenyl]methyl]-2-[5-[1-[[4-(1-carboxyethyl)phenyl]methyl]-3,3-dimethyl-5H-indol-1-ium-5-id-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonate;sulfur trioxide (PubChem CID 158894743) has the molecular formula C45H45KN2O10S2 and a molecular weight of 877.09 g/mol. Its IUPAC name is potassium;1-[[4-(1-carboxyethyl)phenyl]methyl]-2-[5-[1-[[4-(1-carboxyethyl)phenyl]methyl]-3,3-dimethyl-5H-indol-1-ium-5-id-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonate;sulfur trioxide.

Molecular Properties

• Compound Name: potassium;1-[[4-(1-carboxyethyl)phenyl]methyl]-2-[5-[1-[[4-(1-carboxyethyl)phenyl]methyl]-3,3-dimethyl-5H-indol-1-ium-5-id-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonate;sulfur trioxide
• PubChem CID: 158894743
• Molecular Formula: C45H45KN2O10S2
• Molecular Weight: 877.09 g/mol
• Exact Mass: 876.22
• IUPAC Name: potassium;1-[[4-(1-carboxyethyl)phenyl]methyl]-2-[5-[1-[[4-(1-carboxyethyl)phenyl]methyl]-3,3-dimethyl-5H-indol-1-ium-5-id-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonate;sulfur trioxide
• SMILES: CC(C(=O)O)c1ccc(CN2C(=CC=CC=CC3=[N+](Cc4ccc(C(C)C(=O)O)cc4)c4cc[c-]cc4C3(C)C)C(C)(C)c3cc(S(=O)(=O)[O-])ccc32)cc1.O=S(=O)=O.[K+]
• InChI: InChI=1S/C45H46N2O7S.K.O3S/c1-29(42(48)49)33-20-16-31(17-21-33)27-46-38-13-11-10-12-36(38)44(3,4)40(46)14-8-7-9-15-41-45(5,6)37-26-35(55(52,53)54)24-25-39(37)47(41)28-32-18-22-34(23-19-32)30(2)43(50)51;;1-4(2)3/h7-9,11-26,29-30H,27-28H2,1-6H3,(H,48,49)(H,50,51)(H,52,53,54);;/q;+1;/p-1
• InChIKey: LHIIYUVJICJMQD-UHFFFAOYSA-M
• XLogP: 4.34
• TPSA: 189.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	877.09
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'polyene', '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;1-[[4-(1-carboxyethyl)phenyl]methyl]-2-[5-[1-[[4-(1-carboxyethyl)phenyl]methyl]-3,3-dimethyl-5H-indol-1-ium-5-id-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonate;sulfur trioxide?

The IUPAC name of potassium;1-[[4-(1-carboxyethyl)phenyl]methyl]-2-[5-[1-[[4-(1-carboxyethyl)phenyl]methyl]-3,3-dimethyl-5H-indol-1-ium-5-id-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonate;sulfur trioxide (CID 158894743) is potassium;1-[[4-(1-carboxyethyl)phenyl]methyl]-2-[5-[1-[[4-(1-carboxyethyl)phenyl]methyl]-3,3-dimethyl-5H-indol-1-ium-5-id-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonate;sulfur trioxide.

What is the SMILES notation for potassium;1-[[4-(1-carboxyethyl)phenyl]methyl]-2-[5-[1-[[4-(1-carboxyethyl)phenyl]methyl]-3,3-dimethyl-5H-indol-1-ium-5-id-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonate;sulfur trioxide?

The canonical SMILES for potassium;1-[[4-(1-carboxyethyl)phenyl]methyl]-2-[5-[1-[[4-(1-carboxyethyl)phenyl]methyl]-3,3-dimethyl-5H-indol-1-ium-5-id-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonate;sulfur trioxide is CC(C(=O)O)c1ccc(CN2C(=CC=CC=CC3=[N+](Cc4ccc(C(C)C(=O)O)cc4)c4cc[c-]cc4C3(C)C)C(C)(C)c3cc(S(=O)(=O)[O-])ccc32)cc1.O=S(=O)=O.[K+].

What is the InChIKey of potassium;1-[[4-(1-carboxyethyl)phenyl]methyl]-2-[5-[1-[[4-(1-carboxyethyl)phenyl]methyl]-3,3-dimethyl-5H-indol-1-ium-5-id-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonate;sulfur trioxide?

The InChIKey is LHIIYUVJICJMQD-UHFFFAOYSA-M. The full InChI is InChI=1S/C45H46N2O7S.K.O3S/c1-29(42(48)49)33-20-16-31(17-21-33)27-46-38-13-11-10-12-36(38)44(3,4)40(46)14-8-7-9-15-41-45(5,6)37-26-35(55(52,53)54)24-25-39(37)47(41)28-32-18-22-34(23-19-32)30(2)43(50)51;;1-4(2)3/h7-9,11-26,29-30H,27-28H2,1-6H3,(H,48,49)(H,50,51)(H,52,53,54);;/q;+1;/p-1.

What are the key properties of potassium;1-[[4-(1-carboxyethyl)phenyl]methyl]-2-[5-[1-[[4-(1-carboxyethyl)phenyl]methyl]-3,3-dimethyl-5H-indol-1-ium-5-id-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonate;sulfur trioxide?

potassium;1-[[4-(1-carboxyethyl)phenyl]methyl]-2-[5-[1-[[4-(1-carboxyethyl)phenyl]methyl]-3,3-dimethyl-5H-indol-1-ium-5-id-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonate;sulfur trioxide has a molecular weight of 877.09 g/mol, XLogP of 4.34, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for potassium;1-[[4-(1-carboxyethyl)phenyl]methyl]-2-[5-[1-[[4-(1-carboxyethyl)phenyl]methyl]-3,3-dimethyl-5H-indol-1-ium-5-id-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonate;sulfur trioxide is sourced from PubChem (CID 158894743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).