About trimethyl-[3-[4-[(Z)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azanium iodide
trimethyl-[3-[4-[(Z)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azanium iodide (PubChem CID 156593851) has the molecular formula C24H29IN3O+
and a molecular weight of 502.42 g/mol. Its IUPAC name is trimethyl-[3-[4-[(Z)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azanium iodide.
Molecular Properties
| Compound Name | trimethyl-[3-[4-[(Z)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azanium iodide |
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| PubChem CID | 156593851 |
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| Molecular Formula | C24H29IN3O+ |
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| Molecular Weight | 502.42 g/mol |
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| Exact Mass | 502.13 |
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| IUPAC Name | trimethyl-[3-[4-[(Z)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azanium iodide |
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| SMILES | CN1/C(=C/c2cc[n+](CCC[N+](C)(C)C)c3ccccc23)Oc2ccccc21.[I-] |
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| InChI | InChI=1S/C24H29N3O.HI/c1-25-22-12-7-8-13-23(22)28-24(25)18-19-14-16-26(15-9-17-27(2,3)4)21-11-6-5-10-20(19)21;/h5-8,10-14,16,18H,9,15,17H2,1-4H3;1H/q+2;/p-1 |
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| InChIKey | AENOEFLKXRHCEE-UHFFFAOYSA-M |
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| XLogP | 1.05 |
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| TPSA | 16.35 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 29 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 502.42 |
| LogP ≤ 5 | 1.05 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of trimethyl-[3-[4-[(Z)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azanium iodide?
The IUPAC name of trimethyl-[3-[4-[(Z)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azanium iodide (CID 156593851) is trimethyl-[3-[4-[(Z)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azanium iodide.
What is the SMILES notation for trimethyl-[3-[4-[(Z)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azanium iodide?
The canonical SMILES for trimethyl-[3-[4-[(Z)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azanium iodide is CN1/C(=C/c2cc[n+](CCC[N+](C)(C)C)c3ccccc23)Oc2ccccc21.[I-].
What is the InChIKey of trimethyl-[3-[4-[(Z)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azanium iodide?
The InChIKey is AENOEFLKXRHCEE-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H29N3O.HI/c1-25-22-12-7-8-13-23(22)28-24(25)18-19-14-16-26(15-9-17-27(2,3)4)21-11-6-5-10-20(19)21;/h5-8,10-14,16,18H,9,15,17H2,1-4H3;1H/q+2;/p-1.
What are the key properties of trimethyl-[3-[4-[(Z)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azanium iodide?
trimethyl-[3-[4-[(Z)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azanium iodide has a molecular weight of 502.42 g/mol, XLogP of 1.05, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[3-[4-[(Z)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azanium iodide is sourced from PubChem (CID 156593851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).