1-ethyl-2-[(E)-2-[(E)-[3-ethyl-6-[(E)-2-phenylethenyl]-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium iodide

C35H33IN2S2 — CID 45026349

About 1-ethyl-2-[(E)-2-[(E)-[3-ethyl-6-[(E)-2-phenylethenyl]-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium iodide

1-ethyl-2-[(E)-2-[(E)-[3-ethyl-6-[(E)-2-phenylethenyl]-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium iodide (PubChem CID 45026349) has the molecular formula C35H33IN2S2 and a molecular weight of 672.70 g/mol. Its IUPAC name is 1-ethyl-2-[(E)-2-[(E)-[3-ethyl-6-[(E)-2-phenylethenyl]-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium iodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[(E)-2-[(E)-[3-ethyl-6-[(E)-2-phenylethenyl]-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium iodide
• PubChem CID: 45026349
• Molecular Formula: C35H33IN2S2
• Molecular Weight: 672.70 g/mol
• Exact Mass: 672.11
• IUPAC Name: 1-ethyl-2-[(E)-2-[(E)-[3-ethyl-6-[(E)-2-phenylethenyl]-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium iodide
• SMILES: CCC(=C\c1sc2ccc3ccccc3c2[n+]1CC)/C=C1/Sc2cc(/C=C/c3ccccc3)ccc2N1CC.[I-]
• InChI: InChI=1S/C35H33N2S2.HI/c1-4-25(24-34-37(6-3)35-29-15-11-10-14-28(29)19-21-31(35)38-34)23-33-36(5-2)30-20-18-27(22-32(30)39-33)17-16-26-12-8-7-9-13-26;/h7-24H,4-6H2,1-3H3;1H/q+1;/p-1/b17-16+
• InChIKey: ZQTJIRVQEAXYJA-CMBBICFISA-M
• XLogP: 6.80
• TPSA: 7.12 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.70
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(E)-2-[(E)-[3-ethyl-6-[(E)-2-phenylethenyl]-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium iodide?

The IUPAC name of 1-ethyl-2-[(E)-2-[(E)-[3-ethyl-6-[(E)-2-phenylethenyl]-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium iodide (CID 45026349) is 1-ethyl-2-[(E)-2-[(E)-[3-ethyl-6-[(E)-2-phenylethenyl]-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium iodide.

What is the SMILES notation for 1-ethyl-2-[(E)-2-[(E)-[3-ethyl-6-[(E)-2-phenylethenyl]-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium iodide?

The canonical SMILES for 1-ethyl-2-[(E)-2-[(E)-[3-ethyl-6-[(E)-2-phenylethenyl]-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium iodide is CCC(=C\c1sc2ccc3ccccc3c2[n+]1CC)/C=C1/Sc2cc(/C=C/c3ccccc3)ccc2N1CC.[I-].

What is the InChIKey of 1-ethyl-2-[(E)-2-[(E)-[3-ethyl-6-[(E)-2-phenylethenyl]-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium iodide?

The InChIKey is ZQTJIRVQEAXYJA-CMBBICFISA-M. The full InChI is InChI=1S/C35H33N2S2.HI/c1-4-25(24-34-37(6-3)35-29-15-11-10-14-28(29)19-21-31(35)38-34)23-33-36(5-2)30-20-18-27(22-32(30)39-33)17-16-26-12-8-7-9-13-26;/h7-24H,4-6H2,1-3H3;1H/q+1;/p-1/b17-16+;.

What are the key properties of 1-ethyl-2-[(E)-2-[(E)-[3-ethyl-6-[(E)-2-phenylethenyl]-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium iodide?

1-ethyl-2-[(E)-2-[(E)-[3-ethyl-6-[(E)-2-phenylethenyl]-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium iodide has a molecular weight of 672.70 g/mol, XLogP of 6.80, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[(E)-2-[(E)-[3-ethyl-6-[(E)-2-phenylethenyl]-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium iodide is sourced from PubChem (CID 45026349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).