4-[[4-[(Z)-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethenyl]quinolin-1-ium-1-yl]methyl]benzenesulfonate

C32H33NO8S — CID 177410094

About 4-[[4-[(Z)-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethenyl]quinolin-1-ium-1-yl]methyl]benzenesulfonate

4-[[4-[(Z)-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethenyl]quinolin-1-ium-1-yl]methyl]benzenesulfonate (PubChem CID 177410094) has the molecular formula C32H33NO8S and a molecular weight of 591.68 g/mol. Its IUPAC name is 4-[[4-[(Z)-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethenyl]quinolin-1-ium-1-yl]methyl]benzenesulfonate.

Molecular Properties

• Compound Name: 4-[[4-[(Z)-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethenyl]quinolin-1-ium-1-yl]methyl]benzenesulfonate
• PubChem CID: 177410094
• Molecular Formula: C32H33NO8S
• Molecular Weight: 591.68 g/mol
• Exact Mass: 591.19
• IUPAC Name: 4-[[4-[(Z)-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethenyl]quinolin-1-ium-1-yl]methyl]benzenesulfonate
• SMILES: O=S(=O)([O-])c1ccc(C[n+]2ccc(/C=C\c3ccc4c(c3)OCCOCCOCCOCCO4)c3ccccc32)cc1
• InChI: InChI=1S/C32H33NO8S/c34-42(35,36)28-10-6-26(7-11-28)24-33-14-13-27(29-3-1-2-4-30(29)33)9-5-25-8-12-31-32(23-25)41-22-20-39-18-16-37-15-17-38-19-21-40-31/h1-14,23H,15-22,24H2/b9-5-
• InChIKey: MHOLTHXAJPADOG-UITAMQMPSA-N
• XLogP: 4.07
• TPSA: 107.23 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.68
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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 4-[[4-[(Z)-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethenyl]quinolin-1-ium-1-yl]methyl]benzenesulfonate?

The IUPAC name of 4-[[4-[(Z)-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethenyl]quinolin-1-ium-1-yl]methyl]benzenesulfonate (CID 177410094) is 4-[[4-[(Z)-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethenyl]quinolin-1-ium-1-yl]methyl]benzenesulfonate.

What is the SMILES notation for 4-[[4-[(Z)-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethenyl]quinolin-1-ium-1-yl]methyl]benzenesulfonate?

The canonical SMILES for 4-[[4-[(Z)-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethenyl]quinolin-1-ium-1-yl]methyl]benzenesulfonate is O=S(=O)([O-])c1ccc(C[n+]2ccc(/C=C\c3ccc4c(c3)OCCOCCOCCOCCO4)c3ccccc32)cc1.

What is the InChIKey of 4-[[4-[(Z)-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethenyl]quinolin-1-ium-1-yl]methyl]benzenesulfonate?

The InChIKey is MHOLTHXAJPADOG-UITAMQMPSA-N. The full InChI is InChI=1S/C32H33NO8S/c34-42(35,36)28-10-6-26(7-11-28)24-33-14-13-27(29-3-1-2-4-30(29)33)9-5-25-8-12-31-32(23-25)41-22-20-39-18-16-37-15-17-38-19-21-40-31/h1-14,23H,15-22,24H2/b9-5-.

What are the key properties of 4-[[4-[(Z)-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethenyl]quinolin-1-ium-1-yl]methyl]benzenesulfonate?

4-[[4-[(Z)-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethenyl]quinolin-1-ium-1-yl]methyl]benzenesulfonate has a molecular weight of 591.68 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[(Z)-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethenyl]quinolin-1-ium-1-yl]methyl]benzenesulfonate is sourced from PubChem (CID 177410094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).