2-[3-(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-methyl-1,3-benzothiazol-3-ium

C32H29N2S+ — CID 72533055

About 2-[3-(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-methyl-1,3-benzothiazol-3-ium

2-[3-(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-methyl-1,3-benzothiazol-3-ium (PubChem CID 72533055) has the molecular formula C32H29N2S+ and a molecular weight of 473.67 g/mol. Its IUPAC name is 2-[3-(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-methyl-1,3-benzothiazol-3-ium.

Molecular Properties

• Compound Name: 2-[3-(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-methyl-1,3-benzothiazol-3-ium
• PubChem CID: 72533055
• Molecular Formula: C32H29N2S+
• Molecular Weight: 473.67 g/mol
• Exact Mass: 473.20
• IUPAC Name: 2-[3-(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-methyl-1,3-benzothiazol-3-ium
• SMILES: CN1C(=CC=Cc2sc3ccccc3[n+]2C)C(C)(Cc2ccccc2)c2c1ccc1ccccc21
• InChI: InChI=1S/C32H29N2S/c1-32(22-23-12-5-4-6-13-23)29(18-11-19-30-34(3)26-16-9-10-17-28(26)35-30)33(2)27-21-20-24-14-7-8-15-25(24)31(27)32/h4-21H,22H2,1-3H3/q+1
• InChIKey: MSSWHLMWUAAARY-UHFFFAOYSA-N
• XLogP: 7.43
• TPSA: 7.12 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.67
LogP ≤ 5	7.43
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-[3-(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-methyl-1,3-benzothiazol-3-ium?

The IUPAC name of 2-[3-(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-methyl-1,3-benzothiazol-3-ium (CID 72533055) is 2-[3-(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-methyl-1,3-benzothiazol-3-ium.

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

The canonical SMILES for 2-[3-(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-methyl-1,3-benzothiazol-3-ium is CN1C(=CC=Cc2sc3ccccc3[n+]2C)C(C)(Cc2ccccc2)c2c1ccc1ccccc21.

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

The InChIKey is MSSWHLMWUAAARY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N2S/c1-32(22-23-12-5-4-6-13-23)29(18-11-19-30-34(3)26-16-9-10-17-28(26)35-30)33(2)27-21-20-24-14-7-8-15-25(24)31(27)32/h4-21H,22H2,1-3H3/q+1.

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

2-[3-(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-methyl-1,3-benzothiazol-3-ium has a molecular weight of 473.67 g/mol, XLogP of 7.43, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-methyl-1,3-benzothiazol-3-ium is sourced from PubChem (CID 72533055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).