3-[(6E)-2-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-6-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-4-methylcyclohexen-1-yl]oxypropane-1-sulfonate

C32H36N2O4S3 — CID 44669543

About 3-[(6E)-2-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-6-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-4-methylcyclohexen-1-yl]oxypropane-1-sulfonate

3-[(6E)-2-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-6-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-4-methylcyclohexen-1-yl]oxypropane-1-sulfonate (PubChem CID 44669543) has the molecular formula C32H36N2O4S3 and a molecular weight of 608.85 g/mol. Its IUPAC name is 3-[(6E)-2-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-6-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-4-methylcyclohexen-1-yl]oxypropane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[(6E)-2-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-6-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-4-methylcyclohexen-1-yl]oxypropane-1-sulfonate
• PubChem CID: 44669543
• Molecular Formula: C32H36N2O4S3
• Molecular Weight: 608.85 g/mol
• Exact Mass: 608.18
• IUPAC Name: 3-[(6E)-2-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-6-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-4-methylcyclohexen-1-yl]oxypropane-1-sulfonate
• SMILES: CCN1/C(=C/C=C2\CC(C)CC(/C=C/c3sc4ccccc4[n+]3CC)=C2OCCCS(=O)(=O)[O-])Sc2ccccc21
• InChI: InChI=1S/C32H36N2O4S3/c1-4-33-26-11-6-8-13-28(26)39-30(33)17-15-24-21-23(3)22-25(32(24)38-19-10-20-41(35,36)37)16-18-31-34(5-2)27-12-7-9-14-29(27)40-31/h6-9,11-18,23H,4-5,10,19-22H2,1-3H3
• InChIKey: IONMKPLRPBECLN-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 73.55 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.85
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 3-[(6E)-2-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-6-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-4-methylcyclohexen-1-yl]oxypropane-1-sulfonate?

The IUPAC name of 3-[(6E)-2-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-6-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-4-methylcyclohexen-1-yl]oxypropane-1-sulfonate (CID 44669543) is 3-[(6E)-2-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-6-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-4-methylcyclohexen-1-yl]oxypropane-1-sulfonate.

What is the SMILES notation for 3-[(6E)-2-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-6-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-4-methylcyclohexen-1-yl]oxypropane-1-sulfonate?

The canonical SMILES for 3-[(6E)-2-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-6-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-4-methylcyclohexen-1-yl]oxypropane-1-sulfonate is CCN1/C(=C/C=C2\CC(C)CC(/C=C/c3sc4ccccc4[n+]3CC)=C2OCCCS(=O)(=O)[O-])Sc2ccccc21.

What is the InChIKey of 3-[(6E)-2-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-6-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-4-methylcyclohexen-1-yl]oxypropane-1-sulfonate?

The InChIKey is IONMKPLRPBECLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N2O4S3/c1-4-33-26-11-6-8-13-28(26)39-30(33)17-15-24-21-23(3)22-25(32(24)38-19-10-20-41(35,36)37)16-18-31-34(5-2)27-12-7-9-14-29(27)40-31/h6-9,11-18,23H,4-5,10,19-22H2,1-3H3.

What are the key properties of 3-[(6E)-2-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-6-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-4-methylcyclohexen-1-yl]oxypropane-1-sulfonate?

3-[(6E)-2-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-6-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-4-methylcyclohexen-1-yl]oxypropane-1-sulfonate has a molecular weight of 608.85 g/mol, XLogP of 7.26, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(6E)-2-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-6-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-4-methylcyclohexen-1-yl]oxypropane-1-sulfonate is sourced from PubChem (CID 44669543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).