8-[2-[(1E,3E,5E,7Z)-7-[3-(7-carboxyheptyl)-1,3-benzothiazol-2-ylidene]hepta-1,3,5-trienyl]-1,3-benzothiazol-3-ium-3-yl]octanoate

C37H44N2O4S2 — CID 23637632

About 8-[2-[(1E,3E,5E,7Z)-7-[3-(7-carboxyheptyl)-1,3-benzothiazol-2-ylidene]hepta-1,3,5-trienyl]-1,3-benzothiazol-3-ium-3-yl]octanoate

8-[2-[(1E,3E,5E,7Z)-7-[3-(7-carboxyheptyl)-1,3-benzothiazol-2-ylidene]hepta-1,3,5-trienyl]-1,3-benzothiazol-3-ium-3-yl]octanoate (PubChem CID 23637632) has the molecular formula C37H44N2O4S2 and a molecular weight of 644.90 g/mol. Its IUPAC name is 8-[2-[(1E,3E,5E,7Z)-7-[3-(7-carboxyheptyl)-1,3-benzothiazol-2-ylidene]hepta-1,3,5-trienyl]-1,3-benzothiazol-3-ium-3-yl]octanoate.

Molecular Properties

• Compound Name: 8-[2-[(1E,3E,5E,7Z)-7-[3-(7-carboxyheptyl)-1,3-benzothiazol-2-ylidene]hepta-1,3,5-trienyl]-1,3-benzothiazol-3-ium-3-yl]octanoate
• PubChem CID: 23637632
• Molecular Formula: C37H44N2O4S2
• Molecular Weight: 644.90 g/mol
• Exact Mass: 644.27
• IUPAC Name: 8-[2-[(1E,3E,5E,7Z)-7-[3-(7-carboxyheptyl)-1,3-benzothiazol-2-ylidene]hepta-1,3,5-trienyl]-1,3-benzothiazol-3-ium-3-yl]octanoate
• SMILES: O=C([O-])CCCCCCC[n+]1c(/C=C/C=C/C=C/C=C2\Sc3ccccc3N2CCCCCCCC(=O)O)sc2ccccc21
• InChI: InChI=1S/C37H44N2O4S2/c40-36(41)26-12-6-2-8-18-28-38-30-20-14-16-22-32(30)44-34(38)24-10-4-1-5-11-25-35-39(31-21-15-17-23-33(31)45-35)29-19-9-3-7-13-27-37(42)43/h1,4-5,10-11,14-17,20-25H,2-3,6-9,12-13,18-19,26-29H2,(H-,40,41,42,43)
• InChIKey: YNIDUMWBJKMKNR-UHFFFAOYSA-N
• XLogP: 8.28
• TPSA: 84.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 20
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.90
LogP ≤ 5	8.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[2-[(1E,3E,5E,7Z)-7-[3-(7-carboxyheptyl)-1,3-benzothiazol-2-ylidene]hepta-1,3,5-trienyl]-1,3-benzothiazol-3-ium-3-yl]octanoate?

The IUPAC name of 8-[2-[(1E,3E,5E,7Z)-7-[3-(7-carboxyheptyl)-1,3-benzothiazol-2-ylidene]hepta-1,3,5-trienyl]-1,3-benzothiazol-3-ium-3-yl]octanoate (CID 23637632) is 8-[2-[(1E,3E,5E,7Z)-7-[3-(7-carboxyheptyl)-1,3-benzothiazol-2-ylidene]hepta-1,3,5-trienyl]-1,3-benzothiazol-3-ium-3-yl]octanoate.

What is the SMILES notation for 8-[2-[(1E,3E,5E,7Z)-7-[3-(7-carboxyheptyl)-1,3-benzothiazol-2-ylidene]hepta-1,3,5-trienyl]-1,3-benzothiazol-3-ium-3-yl]octanoate?

The canonical SMILES for 8-[2-[(1E,3E,5E,7Z)-7-[3-(7-carboxyheptyl)-1,3-benzothiazol-2-ylidene]hepta-1,3,5-trienyl]-1,3-benzothiazol-3-ium-3-yl]octanoate is O=C([O-])CCCCCCC[n+]1c(/C=C/C=C/C=C/C=C2\Sc3ccccc3N2CCCCCCCC(=O)O)sc2ccccc21.

What is the InChIKey of 8-[2-[(1E,3E,5E,7Z)-7-[3-(7-carboxyheptyl)-1,3-benzothiazol-2-ylidene]hepta-1,3,5-trienyl]-1,3-benzothiazol-3-ium-3-yl]octanoate?

The InChIKey is YNIDUMWBJKMKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44N2O4S2/c40-36(41)26-12-6-2-8-18-28-38-30-20-14-16-22-32(30)44-34(38)24-10-4-1-5-11-25-35-39(31-21-15-17-23-33(31)45-35)29-19-9-3-7-13-27-37(42)43/h1,4-5,10-11,14-17,20-25H,2-3,6-9,12-13,18-19,26-29H2,(H-,40,41,42,43).

What are the key properties of 8-[2-[(1E,3E,5E,7Z)-7-[3-(7-carboxyheptyl)-1,3-benzothiazol-2-ylidene]hepta-1,3,5-trienyl]-1,3-benzothiazol-3-ium-3-yl]octanoate?

8-[2-[(1E,3E,5E,7Z)-7-[3-(7-carboxyheptyl)-1,3-benzothiazol-2-ylidene]hepta-1,3,5-trienyl]-1,3-benzothiazol-3-ium-3-yl]octanoate has a molecular weight of 644.90 g/mol, XLogP of 8.28, 20 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-[(1E,3E,5E,7Z)-7-[3-(7-carboxyheptyl)-1,3-benzothiazol-2-ylidene]hepta-1,3,5-trienyl]-1,3-benzothiazol-3-ium-3-yl]octanoate is sourced from PubChem (CID 23637632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).