About 1-[(Z)-8-[(N'-carbamimidoylcarbamimidoyl)-methylamino]oct-4-enyl]-3-(diaminomethylidene)-1-methylguanidine
1-[(Z)-8-[(N'-carbamimidoylcarbamimidoyl)-methylamino]oct-4-enyl]-3-(diaminomethylidene)-1-methylguanidine (PubChem CID 176525229) has the molecular formula C14H30N10
and a molecular weight of 338.46 g/mol. Its IUPAC name is 1-[(Z)-8-[(N'-carbamimidoylcarbamimidoyl)-methylamino]oct-4-enyl]-3-(diaminomethylidene)-1-methylguanidine.
Molecular Properties
| Compound Name | 1-[(Z)-8-[(N'-carbamimidoylcarbamimidoyl)-methylamino]oct-4-enyl]-3-(diaminomethylidene)-1-methylguanidine |
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| PubChem CID | 176525229 |
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| Molecular Formula | C14H30N10 |
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| Molecular Weight | 338.46 g/mol |
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| Exact Mass | 338.27 |
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| IUPAC Name | 1-[(Z)-8-[(N'-carbamimidoylcarbamimidoyl)-methylamino]oct-4-enyl]-3-(diaminomethylidene)-1-methylguanidine |
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| SMILES | [H]/N=C(\N=C(N)N)N(C)CCC/C=C\CCCN(C)C(N)=N/C(N)=N/[H] |
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| InChI | InChI=1S/C14H30N10/c1-23(13(19)21-11(15)16)9-7-5-3-4-6-8-10-24(2)14(20)22-12(17)18/h3-4H,5-10H2,1-2H3,(H5,15,16,19,21)(H5,17,18,20,22)/b4-3- |
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| InChIKey | JVLMPLLIHDXVQH-ARJAWSKDSA-N |
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| XLogP | -0.62 |
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| TPSA | 182.98 Ų |
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| H-Bond Donors | 6 |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 24 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 338.46 |
| LogP ≤ 5 | -0.62 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 2 |
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[(Z)-8-[(N'-carbamimidoylcarbamimidoyl)-methylamino]oct-4-enyl]-3-(diaminomethylidene)-1-methylguanidine?
The IUPAC name of 1-[(Z)-8-[(N'-carbamimidoylcarbamimidoyl)-methylamino]oct-4-enyl]-3-(diaminomethylidene)-1-methylguanidine (CID 176525229) is 1-[(Z)-8-[(N'-carbamimidoylcarbamimidoyl)-methylamino]oct-4-enyl]-3-(diaminomethylidene)-1-methylguanidine.
What is the SMILES notation for 1-[(Z)-8-[(N'-carbamimidoylcarbamimidoyl)-methylamino]oct-4-enyl]-3-(diaminomethylidene)-1-methylguanidine?
The canonical SMILES for 1-[(Z)-8-[(N'-carbamimidoylcarbamimidoyl)-methylamino]oct-4-enyl]-3-(diaminomethylidene)-1-methylguanidine is [H]/N=C(\N=C(N)N)N(C)CCC/C=C\CCCN(C)C(N)=N/C(N)=N/[H].
What is the InChIKey of 1-[(Z)-8-[(N'-carbamimidoylcarbamimidoyl)-methylamino]oct-4-enyl]-3-(diaminomethylidene)-1-methylguanidine?
The InChIKey is JVLMPLLIHDXVQH-ARJAWSKDSA-N. The full InChI is InChI=1S/C14H30N10/c1-23(13(19)21-11(15)16)9-7-5-3-4-6-8-10-24(2)14(20)22-12(17)18/h3-4H,5-10H2,1-2H3,(H5,15,16,19,21)(H5,17,18,20,22)/b4-3-.
What are the key properties of 1-[(Z)-8-[(N'-carbamimidoylcarbamimidoyl)-methylamino]oct-4-enyl]-3-(diaminomethylidene)-1-methylguanidine?
1-[(Z)-8-[(N'-carbamimidoylcarbamimidoyl)-methylamino]oct-4-enyl]-3-(diaminomethylidene)-1-methylguanidine has a molecular weight of 338.46 g/mol, XLogP of -0.62, 8 rotatable bonds, 6 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-8-[(N'-carbamimidoylcarbamimidoyl)-methylamino]oct-4-enyl]-3-(diaminomethylidene)-1-methylguanidine is sourced from PubChem (CID 176525229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).