About trimethyl-[3-[4-[(Z)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azanium diiodide
trimethyl-[3-[4-[(Z)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azanium diiodide (PubChem CID 6439500) has the molecular formula C24H29I2N3O
and a molecular weight of 629.32 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 diiodide.
Molecular Properties
| Compound Name | trimethyl-[3-[4-[(Z)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azanium diiodide |
|---|
| PubChem CID | 6439500 |
|---|
| Molecular Formula | C24H29I2N3O |
|---|
| Molecular Weight | 629.32 g/mol |
|---|
| Exact Mass | 629.04 |
|---|
| IUPAC Name | trimethyl-[3-[4-[(Z)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azanium diiodide |
|---|
| SMILES | CN1/C(=C/c2cc[n+](CCC[N+](C)(C)C)c3ccccc23)Oc2ccccc21.[I-].[I-] |
|---|
| InChI | InChI=1S/C24H29N3O.2HI/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;2*1H/q+2;;/p-2 |
|---|
| InChIKey | ULHRKLSNHXXJLO-UHFFFAOYSA-L |
|---|
| XLogP | -1.94 |
|---|
| TPSA | 16.35 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 2 |
|---|
| Rotatable Bonds | 5 |
|---|
| Heavy Atoms | 30 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 629.32 |
| LogP ≤ 5 | -1.94 |
| 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'} |
|---|
Analyze trimethyl-[3-[4-[(Z)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azanium diiodide with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
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 diiodide?
The IUPAC name of trimethyl-[3-[4-[(Z)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azanium diiodide (CID 6439500) is trimethyl-[3-[4-[(Z)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azanium diiodide.
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 diiodide?
The canonical SMILES for trimethyl-[3-[4-[(Z)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azanium diiodide is CN1/C(=C/c2cc[n+](CCC[N+](C)(C)C)c3ccccc23)Oc2ccccc21.[I-].[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 diiodide?
The InChIKey is ULHRKLSNHXXJLO-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H29N3O.2HI/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;2*1H/q+2;;/p-2.
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 diiodide?
trimethyl-[3-[4-[(Z)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azanium diiodide has a molecular weight of 629.32 g/mol, XLogP of -1.94, 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 diiodide is sourced from PubChem (CID 6439500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).