4-[2-[(E)-2-(2,17-dioxa-5,8,11,14-tetrathiabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonate

C29H37NO5S6 — CID 177493447

About 4-[2-[(E)-2-(2,17-dioxa-5,8,11,14-tetrathiabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonate

4-[2-[(E)-2-(2,17-dioxa-5,8,11,14-tetrathiabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonate (PubChem CID 177493447) has the molecular formula C29H37NO5S6 and a molecular weight of 672.02 g/mol. Its IUPAC name is 4-[2-[(E)-2-(2,17-dioxa-5,8,11,14-tetrathiabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonate.

Molecular Properties

• Compound Name: 4-[2-[(E)-2-(2,17-dioxa-5,8,11,14-tetrathiabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonate
• PubChem CID: 177493447
• Molecular Formula: C29H37NO5S6
• Molecular Weight: 672.02 g/mol
• Exact Mass: 671.10
• IUPAC Name: 4-[2-[(E)-2-(2,17-dioxa-5,8,11,14-tetrathiabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonate
• SMILES: O=S(=O)([O-])CCCC[n+]1c(/C=C/c2ccc3c(c2)OCCSCCSCCSCCSCCO3)sc2ccccc21
• InChI: InChI=1S/C29H37NO5S6/c31-41(32,33)22-4-3-11-30-25-5-1-2-6-28(25)40-29(30)10-8-24-7-9-26-27(23-24)35-13-15-37-17-19-39-21-20-38-18-16-36-14-12-34-26/h1-2,5-10,23H,3-4,11-22H2/b10-8+
• InChIKey: SCQLMTWHWCNBKB-CSKARUKUSA-N
• XLogP: 6.39
• TPSA: 79.54 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.02
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 4-[2-[(E)-2-(2,17-dioxa-5,8,11,14-tetrathiabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonate?

The IUPAC name of 4-[2-[(E)-2-(2,17-dioxa-5,8,11,14-tetrathiabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonate (CID 177493447) is 4-[2-[(E)-2-(2,17-dioxa-5,8,11,14-tetrathiabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonate.

What is the SMILES notation for 4-[2-[(E)-2-(2,17-dioxa-5,8,11,14-tetrathiabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonate?

The canonical SMILES for 4-[2-[(E)-2-(2,17-dioxa-5,8,11,14-tetrathiabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonate is O=S(=O)([O-])CCCC[n+]1c(/C=C/c2ccc3c(c2)OCCSCCSCCSCCSCCO3)sc2ccccc21.

What is the InChIKey of 4-[2-[(E)-2-(2,17-dioxa-5,8,11,14-tetrathiabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonate?

The InChIKey is SCQLMTWHWCNBKB-CSKARUKUSA-N. The full InChI is InChI=1S/C29H37NO5S6/c31-41(32,33)22-4-3-11-30-25-5-1-2-6-28(25)40-29(30)10-8-24-7-9-26-27(23-24)35-13-15-37-17-19-39-21-20-38-18-16-36-14-12-34-26/h1-2,5-10,23H,3-4,11-22H2/b10-8+.

What are the key properties of 4-[2-[(E)-2-(2,17-dioxa-5,8,11,14-tetrathiabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonate?

4-[2-[(E)-2-(2,17-dioxa-5,8,11,14-tetrathiabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonate has a molecular weight of 672.02 g/mol, XLogP of 6.39, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(E)-2-(2,17-dioxa-5,8,11,14-tetrathiabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonate is sourced from PubChem (CID 177493447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).