2-[2-[3-[2-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-2-methylcyclohepten-1-yl]ethenyl]-3-methylbenzo[f][1,3]benzothiazol-3-ium

C34H35N2S2+ — CID 58697447

About 2-[2-[3-[2-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-2-methylcyclohepten-1-yl]ethenyl]-3-methylbenzo[f][1,3]benzothiazol-3-ium

2-[2-[3-[2-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-2-methylcyclohepten-1-yl]ethenyl]-3-methylbenzo[f][1,3]benzothiazol-3-ium (PubChem CID 58697447) has the molecular formula C34H35N2S2+ and a molecular weight of 535.80 g/mol. Its IUPAC name is 2-[2-[3-[2-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-2-methylcyclohepten-1-yl]ethenyl]-3-methylbenzo[f][1,3]benzothiazol-3-ium.

Molecular Properties

• Compound Name: 2-[2-[3-[2-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-2-methylcyclohepten-1-yl]ethenyl]-3-methylbenzo[f][1,3]benzothiazol-3-ium
• PubChem CID: 58697447
• Molecular Formula: C34H35N2S2+
• Molecular Weight: 535.80 g/mol
• Exact Mass: 535.22
• IUPAC Name: 2-[2-[3-[2-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-2-methylcyclohepten-1-yl]ethenyl]-3-methylbenzo[f][1,3]benzothiazol-3-ium
• SMILES: CCN1C(=CC=C2CCCCC(C=Cc3sc4cc5ccccc5cc4[n+]3C)=C2C)Sc2ccc(C)cc21
• InChI: InChI=1S/C34H35N2S2/c1-5-36-30-20-23(2)14-17-31(30)37-34(36)19-16-26-11-7-6-10-25(24(26)3)15-18-33-35(4)29-21-27-12-8-9-13-28(27)22-32(29)38-33/h8-9,12-22H,5-7,10-11H2,1-4H3/q+1
• InChIKey: LKBRMYQBCDRSGP-UHFFFAOYSA-N
• XLogP: 9.49
• TPSA: 7.12 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.80
LogP ≤ 5	9.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[2-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-2-methylcyclohepten-1-yl]ethenyl]-3-methylbenzo[f][1,3]benzothiazol-3-ium?

The IUPAC name of 2-[2-[3-[2-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-2-methylcyclohepten-1-yl]ethenyl]-3-methylbenzo[f][1,3]benzothiazol-3-ium (CID 58697447) is 2-[2-[3-[2-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-2-methylcyclohepten-1-yl]ethenyl]-3-methylbenzo[f][1,3]benzothiazol-3-ium.

What is the SMILES notation for 2-[2-[3-[2-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-2-methylcyclohepten-1-yl]ethenyl]-3-methylbenzo[f][1,3]benzothiazol-3-ium?

The canonical SMILES for 2-[2-[3-[2-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-2-methylcyclohepten-1-yl]ethenyl]-3-methylbenzo[f][1,3]benzothiazol-3-ium is CCN1C(=CC=C2CCCCC(C=Cc3sc4cc5ccccc5cc4[n+]3C)=C2C)Sc2ccc(C)cc21.

What is the InChIKey of 2-[2-[3-[2-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-2-methylcyclohepten-1-yl]ethenyl]-3-methylbenzo[f][1,3]benzothiazol-3-ium?

The InChIKey is LKBRMYQBCDRSGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N2S2/c1-5-36-30-20-23(2)14-17-31(30)37-34(36)19-16-26-11-7-6-10-25(24(26)3)15-18-33-35(4)29-21-27-12-8-9-13-28(27)22-32(29)38-33/h8-9,12-22H,5-7,10-11H2,1-4H3/q+1.

What are the key properties of 2-[2-[3-[2-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-2-methylcyclohepten-1-yl]ethenyl]-3-methylbenzo[f][1,3]benzothiazol-3-ium?

2-[2-[3-[2-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-2-methylcyclohepten-1-yl]ethenyl]-3-methylbenzo[f][1,3]benzothiazol-3-ium has a molecular weight of 535.80 g/mol, XLogP of 9.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-[2-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-2-methylcyclohepten-1-yl]ethenyl]-3-methylbenzo[f][1,3]benzothiazol-3-ium is sourced from PubChem (CID 58697447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).