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 |
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| PubChem CID | 72533055 |
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| Molecular Formula | C32H29N2S+ |
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| Molecular Weight | 473.67 g/mol |
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| Exact Mass | 473.20 |
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| IUPAC Name | 2-[3-(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-methyl-1,3-benzothiazol-3-ium |
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| SMILES | CN1C(=CC=Cc2sc3ccccc3[n+]2C)C(C)(Cc2ccccc2)c2c1ccc1ccccc21 |
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| 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 |
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| InChIKey | MSSWHLMWUAAARY-UHFFFAOYSA-N |
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| XLogP | 7.43 |
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| TPSA | 7.12 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| 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'} |
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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).