3-[2-[5-(3,3-dimethyl-1-propyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-[[methyl-[4-oxo-4-[(4-sulfamoylphenyl)methylamino]butyl]amino]methyl]indol-1-yl]propane-1-sulfonate;sulfur trioxide

C44H57N5O12S4 — CID 159955541

About 3-[2-[5-(3,3-dimethyl-1-propyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-[[methyl-[4-oxo-4-[(4-sulfamoylphenyl)methylamino]butyl]amino]methyl]indol-1-yl]propane-1-sulfonate;sulfur trioxide

3-[2-[5-(3,3-dimethyl-1-propyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-[[methyl-[4-oxo-4-[(4-sulfamoylphenyl)methylamino]butyl]amino]methyl]indol-1-yl]propane-1-sulfonate;sulfur trioxide (PubChem CID 159955541) has the molecular formula C44H57N5O12S4 and a molecular weight of 976.23 g/mol. Its IUPAC name is 3-[2-[5-(3,3-dimethyl-1-propyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-[[methyl-[4-oxo-4-[(4-sulfamoylphenyl)methylamino]butyl]amino]methyl]indol-1-yl]propane-1-sulfonate;sulfur trioxide.

Molecular Properties

• Compound Name: 3-[2-[5-(3,3-dimethyl-1-propyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-[[methyl-[4-oxo-4-[(4-sulfamoylphenyl)methylamino]butyl]amino]methyl]indol-1-yl]propane-1-sulfonate;sulfur trioxide
• PubChem CID: 159955541
• Molecular Formula: C44H57N5O12S4
• Molecular Weight: 976.23 g/mol
• Exact Mass: 975.29
• IUPAC Name: 3-[2-[5-(3,3-dimethyl-1-propyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-[[methyl-[4-oxo-4-[(4-sulfamoylphenyl)methylamino]butyl]amino]methyl]indol-1-yl]propane-1-sulfonate;sulfur trioxide
• SMILES: CCC[N+]1=C(C=CC=CC=C2N(CCCS(=O)(=O)[O-])c3ccc(CN(C)CCCC(=O)NCc4ccc(S(N)(=O)=O)cc4)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21.O=S(=O)=O
• InChI: InChI=1S/C44H57N5O9S3.O3S/c1-7-24-48-39-23-21-35(61(56,57)58)29-37(39)44(4,5)40(48)13-9-8-10-14-41-43(2,3)36-28-33(18-22-38(36)49(41)26-12-27-59(51,52)53)31-47(6)25-11-15-42(50)46-30-32-16-19-34(20-17-32)60(45,54)55;1-4(2)3/h8-10,13-14,16-23,28-29H,7,11-12,15,24-27,30-31H2,1-6H3,(H4-,45,46,50,51,52,53,54,55,56,57,58)
• InChIKey: OCQYTBGEDXLHTN-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 261.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	976.23
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'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 3-[2-[5-(3,3-dimethyl-1-propyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-[[methyl-[4-oxo-4-[(4-sulfamoylphenyl)methylamino]butyl]amino]methyl]indol-1-yl]propane-1-sulfonate;sulfur trioxide?

The IUPAC name of 3-[2-[5-(3,3-dimethyl-1-propyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-[[methyl-[4-oxo-4-[(4-sulfamoylphenyl)methylamino]butyl]amino]methyl]indol-1-yl]propane-1-sulfonate;sulfur trioxide (CID 159955541) is 3-[2-[5-(3,3-dimethyl-1-propyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-[[methyl-[4-oxo-4-[(4-sulfamoylphenyl)methylamino]butyl]amino]methyl]indol-1-yl]propane-1-sulfonate;sulfur trioxide.

What is the SMILES notation for 3-[2-[5-(3,3-dimethyl-1-propyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-[[methyl-[4-oxo-4-[(4-sulfamoylphenyl)methylamino]butyl]amino]methyl]indol-1-yl]propane-1-sulfonate;sulfur trioxide?

The canonical SMILES for 3-[2-[5-(3,3-dimethyl-1-propyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-[[methyl-[4-oxo-4-[(4-sulfamoylphenyl)methylamino]butyl]amino]methyl]indol-1-yl]propane-1-sulfonate;sulfur trioxide is CCC[N+]1=C(C=CC=CC=C2N(CCCS(=O)(=O)[O-])c3ccc(CN(C)CCCC(=O)NCc4ccc(S(N)(=O)=O)cc4)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21.O=S(=O)=O.

What is the InChIKey of 3-[2-[5-(3,3-dimethyl-1-propyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-[[methyl-[4-oxo-4-[(4-sulfamoylphenyl)methylamino]butyl]amino]methyl]indol-1-yl]propane-1-sulfonate;sulfur trioxide?

The InChIKey is OCQYTBGEDXLHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H57N5O9S3.O3S/c1-7-24-48-39-23-21-35(61(56,57)58)29-37(39)44(4,5)40(48)13-9-8-10-14-41-43(2,3)36-28-33(18-22-38(36)49(41)26-12-27-59(51,52)53)31-47(6)25-11-15-42(50)46-30-32-16-19-34(20-17-32)60(45,54)55;1-4(2)3/h8-10,13-14,16-23,28-29H,7,11-12,15,24-27,30-31H2,1-6H3,(H4-,45,46,50,51,52,53,54,55,56,57,58);.

What are the key properties of 3-[2-[5-(3,3-dimethyl-1-propyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-[[methyl-[4-oxo-4-[(4-sulfamoylphenyl)methylamino]butyl]amino]methyl]indol-1-yl]propane-1-sulfonate;sulfur trioxide?

3-[2-[5-(3,3-dimethyl-1-propyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-[[methyl-[4-oxo-4-[(4-sulfamoylphenyl)methylamino]butyl]amino]methyl]indol-1-yl]propane-1-sulfonate;sulfur trioxide has a molecular weight of 976.23 g/mol, XLogP of 4.62, 19 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[5-(3,3-dimethyl-1-propyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-[[methyl-[4-oxo-4-[(4-sulfamoylphenyl)methylamino]butyl]amino]methyl]indol-1-yl]propane-1-sulfonate;sulfur trioxide is sourced from PubChem (CID 159955541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).