2-[(E,3E)-3-(3-benzyl-1,3-dimethylbenzo[f]indol-2-ylidene)prop-1-enyl]-3-butyl-1,3-benzothiazol-3-ium

C35H35N2S+ — CID 59215562

About 2-[(E,3E)-3-(3-benzyl-1,3-dimethylbenzo[f]indol-2-ylidene)prop-1-enyl]-3-butyl-1,3-benzothiazol-3-ium

2-[(E,3E)-3-(3-benzyl-1,3-dimethylbenzo[f]indol-2-ylidene)prop-1-enyl]-3-butyl-1,3-benzothiazol-3-ium (PubChem CID 59215562) has the molecular formula C35H35N2S+ and a molecular weight of 515.75 g/mol. Its IUPAC name is 2-[(E,3E)-3-(3-benzyl-1,3-dimethylbenzo[f]indol-2-ylidene)prop-1-enyl]-3-butyl-1,3-benzothiazol-3-ium.

Molecular Properties

• Compound Name: 2-[(E,3E)-3-(3-benzyl-1,3-dimethylbenzo[f]indol-2-ylidene)prop-1-enyl]-3-butyl-1,3-benzothiazol-3-ium
• PubChem CID: 59215562
• Molecular Formula: C35H35N2S+
• Molecular Weight: 515.75 g/mol
• Exact Mass: 515.25
• IUPAC Name: 2-[(E,3E)-3-(3-benzyl-1,3-dimethylbenzo[f]indol-2-ylidene)prop-1-enyl]-3-butyl-1,3-benzothiazol-3-ium
• SMILES: CCCC[n+]1c(/C=C/C=C2/N(C)c3cc4ccccc4cc3C2(C)Cc2ccccc2)sc2ccccc21
• InChI: InChI=1S/C35H35N2S/c1-4-5-22-37-30-18-11-12-19-32(30)38-34(37)21-13-20-33-35(2,25-26-14-7-6-8-15-26)29-23-27-16-9-10-17-28(27)24-31(29)36(33)3/h6-21,23-24H,4-5,22,25H2,1-3H3/q+1
• InChIKey: TVKKUUPJCRBUPU-UHFFFAOYSA-N
• XLogP: 8.69
• TPSA: 7.12 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.75
LogP ≤ 5	8.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(E,3E)-3-(3-benzyl-1,3-dimethylbenzo[f]indol-2-ylidene)prop-1-enyl]-3-butyl-1,3-benzothiazol-3-ium?

The IUPAC name of 2-[(E,3E)-3-(3-benzyl-1,3-dimethylbenzo[f]indol-2-ylidene)prop-1-enyl]-3-butyl-1,3-benzothiazol-3-ium (CID 59215562) is 2-[(E,3E)-3-(3-benzyl-1,3-dimethylbenzo[f]indol-2-ylidene)prop-1-enyl]-3-butyl-1,3-benzothiazol-3-ium.

What is the SMILES notation for 2-[(E,3E)-3-(3-benzyl-1,3-dimethylbenzo[f]indol-2-ylidene)prop-1-enyl]-3-butyl-1,3-benzothiazol-3-ium?

The canonical SMILES for 2-[(E,3E)-3-(3-benzyl-1,3-dimethylbenzo[f]indol-2-ylidene)prop-1-enyl]-3-butyl-1,3-benzothiazol-3-ium is CCCC[n+]1c(/C=C/C=C2/N(C)c3cc4ccccc4cc3C2(C)Cc2ccccc2)sc2ccccc21.

What is the InChIKey of 2-[(E,3E)-3-(3-benzyl-1,3-dimethylbenzo[f]indol-2-ylidene)prop-1-enyl]-3-butyl-1,3-benzothiazol-3-ium?

The InChIKey is TVKKUUPJCRBUPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N2S/c1-4-5-22-37-30-18-11-12-19-32(30)38-34(37)21-13-20-33-35(2,25-26-14-7-6-8-15-26)29-23-27-16-9-10-17-28(27)24-31(29)36(33)3/h6-21,23-24H,4-5,22,25H2,1-3H3/q+1.

What are the key properties of 2-[(E,3E)-3-(3-benzyl-1,3-dimethylbenzo[f]indol-2-ylidene)prop-1-enyl]-3-butyl-1,3-benzothiazol-3-ium?

2-[(E,3E)-3-(3-benzyl-1,3-dimethylbenzo[f]indol-2-ylidene)prop-1-enyl]-3-butyl-1,3-benzothiazol-3-ium has a molecular weight of 515.75 g/mol, XLogP of 8.69, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E,3E)-3-(3-benzyl-1,3-dimethylbenzo[f]indol-2-ylidene)prop-1-enyl]-3-butyl-1,3-benzothiazol-3-ium is sourced from PubChem (CID 59215562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).