About [(Z)-4-imino-1-[[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]carbamoylamino]pent-2-en-2-yl]-methylazanium
[(Z)-4-imino-1-[[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]carbamoylamino]pent-2-en-2-yl]-methylazanium (PubChem CID 145100005) has the molecular formula C19H25N8O+
and a molecular weight of 381.46 g/mol. Its IUPAC name is [(Z)-4-imino-1-[[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]carbamoylamino]pent-2-en-2-yl]-methylazanium.
Molecular Properties
| Compound Name | [(Z)-4-imino-1-[[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]carbamoylamino]pent-2-en-2-yl]-methylazanium |
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| PubChem CID | 145100005 |
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| Molecular Formula | C19H25N8O+ |
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| Molecular Weight | 381.46 g/mol |
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| Exact Mass | 381.21 |
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| IUPAC Name | [(Z)-4-imino-1-[[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]carbamoylamino]pent-2-en-2-yl]-methylazanium |
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| SMILES | [H]/N=C/c1cc(NC(=O)NC/C(=C/C(C)=N/[H])[NH2+]C)ncc1Nc1ccnc(C)c1 |
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| InChI | InChI=1S/C19H24N8O/c1-12(21)6-16(22-3)10-25-19(28)27-18-8-14(9-20)17(11-24-18)26-15-4-5-23-13(2)7-15/h4-9,11,20-22H,10H2,1-3H3,(H,23,26)(H2,24,25,27,28)/p+1/b16-6-,20-9+,21-12+ |
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| InChIKey | PJTMJNDWBAFVJX-WFNAVYPESA-O |
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| XLogP | 1.76 |
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| TPSA | 143.25 Ų |
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| H-Bond Donors | 6 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 28 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 381.46 |
| LogP ≤ 5 | 1.76 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(Z)-4-imino-1-[[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]carbamoylamino]pent-2-en-2-yl]-methylazanium?
The IUPAC name of [(Z)-4-imino-1-[[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]carbamoylamino]pent-2-en-2-yl]-methylazanium (CID 145100005) is [(Z)-4-imino-1-[[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]carbamoylamino]pent-2-en-2-yl]-methylazanium.
What is the SMILES notation for [(Z)-4-imino-1-[[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]carbamoylamino]pent-2-en-2-yl]-methylazanium?
The canonical SMILES for [(Z)-4-imino-1-[[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]carbamoylamino]pent-2-en-2-yl]-methylazanium is [H]/N=C/c1cc(NC(=O)NC/C(=C/C(C)=N/[H])[NH2+]C)ncc1Nc1ccnc(C)c1.
What is the InChIKey of [(Z)-4-imino-1-[[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]carbamoylamino]pent-2-en-2-yl]-methylazanium?
The InChIKey is PJTMJNDWBAFVJX-WFNAVYPESA-O. The full InChI is InChI=1S/C19H24N8O/c1-12(21)6-16(22-3)10-25-19(28)27-18-8-14(9-20)17(11-24-18)26-15-4-5-23-13(2)7-15/h4-9,11,20-22H,10H2,1-3H3,(H,23,26)(H2,24,25,27,28)/p+1/b16-6-,20-9+,21-12+.
What are the key properties of [(Z)-4-imino-1-[[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]carbamoylamino]pent-2-en-2-yl]-methylazanium?
[(Z)-4-imino-1-[[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]carbamoylamino]pent-2-en-2-yl]-methylazanium has a molecular weight of 381.46 g/mol, XLogP of 1.76, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-4-imino-1-[[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]carbamoylamino]pent-2-en-2-yl]-methylazanium is sourced from PubChem (CID 145100005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).