About 2-methyl-1-[2-[[5-[[2-[(N'-methylcarbamimidoyl)amino]ethylamino]methyl]-2H-triazol-4-yl]methylamino]ethyl]guanidine
2-methyl-1-[2-[[5-[[2-[(N'-methylcarbamimidoyl)amino]ethylamino]methyl]-2H-triazol-4-yl]methylamino]ethyl]guanidine (PubChem CID 54535550) has the molecular formula C12H27N11
and a molecular weight of 325.43 g/mol. Its IUPAC name is 2-methyl-1-[2-[[5-[[2-[(N'-methylcarbamimidoyl)amino]ethylamino]methyl]-2H-triazol-4-yl]methylamino]ethyl]guanidine.
Molecular Properties
| Compound Name | 2-methyl-1-[2-[[5-[[2-[(N'-methylcarbamimidoyl)amino]ethylamino]methyl]-2H-triazol-4-yl]methylamino]ethyl]guanidine |
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| PubChem CID | 54535550 |
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| Molecular Formula | C12H27N11 |
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| Molecular Weight | 325.43 g/mol |
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| Exact Mass | 325.25 |
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| IUPAC Name | 2-methyl-1-[2-[[5-[[2-[(N'-methylcarbamimidoyl)amino]ethylamino]methyl]-2H-triazol-4-yl]methylamino]ethyl]guanidine |
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| SMILES | C/N=C(\N)NCCNCc1n[nH]nc1CNCCN/C(N)=N/C |
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| InChI | InChI=1S/C12H27N11/c1-15-11(13)19-5-3-17-7-9-10(22-23-21-9)8-18-4-6-20-12(14)16-2/h17-18H,3-8H2,1-2H3,(H3,13,15,19)(H3,14,16,20)(H,21,22,23) |
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| InChIKey | YZNHCEDBDHSHIZ-UHFFFAOYSA-N |
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| XLogP | -2.95 |
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| TPSA | 166.45 Ų |
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| H-Bond Donors | 7 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 23 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 325.43 |
| LogP ≤ 5 | -2.95 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-methyl-1-[2-[[5-[[2-[(N'-methylcarbamimidoyl)amino]ethylamino]methyl]-2H-triazol-4-yl]methylamino]ethyl]guanidine?
The IUPAC name of 2-methyl-1-[2-[[5-[[2-[(N'-methylcarbamimidoyl)amino]ethylamino]methyl]-2H-triazol-4-yl]methylamino]ethyl]guanidine (CID 54535550) is 2-methyl-1-[2-[[5-[[2-[(N'-methylcarbamimidoyl)amino]ethylamino]methyl]-2H-triazol-4-yl]methylamino]ethyl]guanidine.
What is the SMILES notation for 2-methyl-1-[2-[[5-[[2-[(N'-methylcarbamimidoyl)amino]ethylamino]methyl]-2H-triazol-4-yl]methylamino]ethyl]guanidine?
The canonical SMILES for 2-methyl-1-[2-[[5-[[2-[(N'-methylcarbamimidoyl)amino]ethylamino]methyl]-2H-triazol-4-yl]methylamino]ethyl]guanidine is C/N=C(\N)NCCNCc1n[nH]nc1CNCCN/C(N)=N/C.
What is the InChIKey of 2-methyl-1-[2-[[5-[[2-[(N'-methylcarbamimidoyl)amino]ethylamino]methyl]-2H-triazol-4-yl]methylamino]ethyl]guanidine?
The InChIKey is YZNHCEDBDHSHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N11/c1-15-11(13)19-5-3-17-7-9-10(22-23-21-9)8-18-4-6-20-12(14)16-2/h17-18H,3-8H2,1-2H3,(H3,13,15,19)(H3,14,16,20)(H,21,22,23).
What are the key properties of 2-methyl-1-[2-[[5-[[2-[(N'-methylcarbamimidoyl)amino]ethylamino]methyl]-2H-triazol-4-yl]methylamino]ethyl]guanidine?
2-methyl-1-[2-[[5-[[2-[(N'-methylcarbamimidoyl)amino]ethylamino]methyl]-2H-triazol-4-yl]methylamino]ethyl]guanidine has a molecular weight of 325.43 g/mol, XLogP of -2.95, 10 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-[[5-[[2-[(N'-methylcarbamimidoyl)amino]ethylamino]methyl]-2H-triazol-4-yl]methylamino]ethyl]guanidine is sourced from PubChem (CID 54535550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).