2-[(E)-2-[2-chloro-3-[(2Z)-2-(3-dodecyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]-3-methyl-1,3-benzothiazol-3-ium

C36H44ClN2S2+ — CID 90797113

About 2-[(E)-2-[2-chloro-3-[(2Z)-2-(3-dodecyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]-3-methyl-1,3-benzothiazol-3-ium

2-[(E)-2-[2-chloro-3-[(2Z)-2-(3-dodecyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]-3-methyl-1,3-benzothiazol-3-ium (PubChem CID 90797113) has the molecular formula C36H44ClN2S2+ and a molecular weight of 604.35 g/mol. Its IUPAC name is 2-[(E)-2-[2-chloro-3-[(2Z)-2-(3-dodecyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]-3-methyl-1,3-benzothiazol-3-ium.

Molecular Properties

• Compound Name: 2-[(E)-2-[2-chloro-3-[(2Z)-2-(3-dodecyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]-3-methyl-1,3-benzothiazol-3-ium
• PubChem CID: 90797113
• Molecular Formula: C36H44ClN2S2+
• Molecular Weight: 604.35 g/mol
• Exact Mass: 603.26
• IUPAC Name: 2-[(E)-2-[2-chloro-3-[(2Z)-2-(3-dodecyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]-3-methyl-1,3-benzothiazol-3-ium
• SMILES: CCCCCCCCCCCCN1/C(=C/C=C2CCC(/C=C/c3sc4ccccc4[n+]3C)=C2Cl)Sc2ccccc21
• InChI: InChI=1S/C36H44ClN2S2/c1-3-4-5-6-7-8-9-10-11-16-27-39-31-18-13-15-20-33(31)41-35(39)26-24-29-22-21-28(36(29)37)23-25-34-38(2)30-17-12-14-19-32(30)40-34/h12-15,17-20,23-26H,3-11,16,21-22,27H2,1-2H3/q+1
• InChIKey: FVBQMQHHGRGFBJ-UHFFFAOYSA-N
• XLogP: 11.33
• TPSA: 7.12 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.35
LogP ≤ 5	11.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[2-chloro-3-[(2Z)-2-(3-dodecyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]-3-methyl-1,3-benzothiazol-3-ium?

The IUPAC name of 2-[(E)-2-[2-chloro-3-[(2Z)-2-(3-dodecyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]-3-methyl-1,3-benzothiazol-3-ium (CID 90797113) is 2-[(E)-2-[2-chloro-3-[(2Z)-2-(3-dodecyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]-3-methyl-1,3-benzothiazol-3-ium.

What is the SMILES notation for 2-[(E)-2-[2-chloro-3-[(2Z)-2-(3-dodecyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]-3-methyl-1,3-benzothiazol-3-ium?

The canonical SMILES for 2-[(E)-2-[2-chloro-3-[(2Z)-2-(3-dodecyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]-3-methyl-1,3-benzothiazol-3-ium is CCCCCCCCCCCCN1/C(=C/C=C2CCC(/C=C/c3sc4ccccc4[n+]3C)=C2Cl)Sc2ccccc21.

What is the InChIKey of 2-[(E)-2-[2-chloro-3-[(2Z)-2-(3-dodecyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]-3-methyl-1,3-benzothiazol-3-ium?

The InChIKey is FVBQMQHHGRGFBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44ClN2S2/c1-3-4-5-6-7-8-9-10-11-16-27-39-31-18-13-15-20-33(31)41-35(39)26-24-29-22-21-28(36(29)37)23-25-34-38(2)30-17-12-14-19-32(30)40-34/h12-15,17-20,23-26H,3-11,16,21-22,27H2,1-2H3/q+1.

What are the key properties of 2-[(E)-2-[2-chloro-3-[(2Z)-2-(3-dodecyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]-3-methyl-1,3-benzothiazol-3-ium?

2-[(E)-2-[2-chloro-3-[(2Z)-2-(3-dodecyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]-3-methyl-1,3-benzothiazol-3-ium has a molecular weight of 604.35 g/mol, XLogP of 11.33, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-2-[2-chloro-3-[(2Z)-2-(3-dodecyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]-3-methyl-1,3-benzothiazol-3-ium is sourced from PubChem (CID 90797113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).