About 4-[[(2E)-1,3-dimethyl-2-[(3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]benzo[e]indol-1-yl]methyl]benzoic acid
4-[[(2E)-1,3-dimethyl-2-[(3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]benzo[e]indol-1-yl]methyl]benzoic acid (PubChem CID 58058150) has the molecular formula C31H27N2O3+
and a molecular weight of 475.57 g/mol. Its IUPAC name is 4-[[(2E)-1,3-dimethyl-2-[(3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]benzo[e]indol-1-yl]methyl]benzoic acid.
Molecular Properties
| Compound Name | 4-[[(2E)-1,3-dimethyl-2-[(3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]benzo[e]indol-1-yl]methyl]benzoic acid |
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| PubChem CID | 58058150 |
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| Molecular Formula | C31H27N2O3+ |
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| Molecular Weight | 475.57 g/mol |
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| Exact Mass | 475.20 |
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| IUPAC Name | 4-[[(2E)-1,3-dimethyl-2-[(3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]benzo[e]indol-1-yl]methyl]benzoic acid |
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| SMILES | CN1/C(=C/c2oc3ccccc3[n+]2C)C(C)(Cc2ccc(C(=O)O)cc2)c2c1ccc1ccccc21 |
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| InChI | InChI=1S/C31H26N2O3/c1-31(19-20-12-14-22(15-13-20)30(34)35)27(18-28-33(3)24-10-6-7-11-26(24)36-28)32(2)25-17-16-21-8-4-5-9-23(21)29(25)31/h4-18H,19H2,1-3H3/p+1 |
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| InChIKey | KPLPCQBNWOUSTB-UHFFFAOYSA-O |
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| XLogP | 6.10 |
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| TPSA | 57.56 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 475.57 |
| LogP ≤ 5 | 6.10 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[[(2E)-1,3-dimethyl-2-[(3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]benzo[e]indol-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[(2E)-1,3-dimethyl-2-[(3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]benzo[e]indol-1-yl]methyl]benzoic acid (CID 58058150) is 4-[[(2E)-1,3-dimethyl-2-[(3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]benzo[e]indol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[(2E)-1,3-dimethyl-2-[(3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]benzo[e]indol-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[(2E)-1,3-dimethyl-2-[(3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]benzo[e]indol-1-yl]methyl]benzoic acid is CN1/C(=C/c2oc3ccccc3[n+]2C)C(C)(Cc2ccc(C(=O)O)cc2)c2c1ccc1ccccc21.
What is the InChIKey of 4-[[(2E)-1,3-dimethyl-2-[(3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]benzo[e]indol-1-yl]methyl]benzoic acid?
The InChIKey is KPLPCQBNWOUSTB-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H26N2O3/c1-31(19-20-12-14-22(15-13-20)30(34)35)27(18-28-33(3)24-10-6-7-11-26(24)36-28)32(2)25-17-16-21-8-4-5-9-23(21)29(25)31/h4-18H,19H2,1-3H3/p+1.
What are the key properties of 4-[[(2E)-1,3-dimethyl-2-[(3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]benzo[e]indol-1-yl]methyl]benzoic acid?
4-[[(2E)-1,3-dimethyl-2-[(3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]benzo[e]indol-1-yl]methyl]benzoic acid has a molecular weight of 475.57 g/mol, XLogP of 6.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2E)-1,3-dimethyl-2-[(3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]benzo[e]indol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 58058150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).