About 1-[(Z)-8-[(N'-carbamimidoylcarbamimidoyl)-methylamino]-3-methyloct-4-enyl]-3-(diaminomethylidene)-1-methylguanidine
1-[(Z)-8-[(N'-carbamimidoylcarbamimidoyl)-methylamino]-3-methyloct-4-enyl]-3-(diaminomethylidene)-1-methylguanidine (PubChem CID 176533087) has the molecular formula C15H32N10
and a molecular weight of 352.49 g/mol. Its IUPAC name is 1-[(Z)-8-[(N'-carbamimidoylcarbamimidoyl)-methylamino]-3-methyloct-4-enyl]-3-(diaminomethylidene)-1-methylguanidine.
Molecular Properties
| Compound Name | 1-[(Z)-8-[(N'-carbamimidoylcarbamimidoyl)-methylamino]-3-methyloct-4-enyl]-3-(diaminomethylidene)-1-methylguanidine |
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| PubChem CID | 176533087 |
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| Molecular Formula | C15H32N10 |
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| Molecular Weight | 352.49 g/mol |
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| Exact Mass | 352.28 |
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| IUPAC Name | 1-[(Z)-8-[(N'-carbamimidoylcarbamimidoyl)-methylamino]-3-methyloct-4-enyl]-3-(diaminomethylidene)-1-methylguanidine |
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| SMILES | [H]/N=C(\N=C(N)N)N(C)CCC(C)/C=C\CCCN(C)C(N)=N/C(N)=N/[H] |
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| InChI | InChI=1S/C15H32N10/c1-11(8-10-25(3)15(21)23-13(18)19)7-5-4-6-9-24(2)14(20)22-12(16)17/h5,7,11H,4,6,8-10H2,1-3H3,(H5,16,17,20,22)(H5,18,19,21,23)/b7-5- |
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| InChIKey | CBVZZZSQEYRQCI-ALCCZGGFSA-N |
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| XLogP | -0.37 |
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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 | 25 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 352.49 |
| LogP ≤ 5 | -0.37 |
| 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]-3-methyloct-4-enyl]-3-(diaminomethylidene)-1-methylguanidine?
The IUPAC name of 1-[(Z)-8-[(N'-carbamimidoylcarbamimidoyl)-methylamino]-3-methyloct-4-enyl]-3-(diaminomethylidene)-1-methylguanidine (CID 176533087) is 1-[(Z)-8-[(N'-carbamimidoylcarbamimidoyl)-methylamino]-3-methyloct-4-enyl]-3-(diaminomethylidene)-1-methylguanidine.
What is the SMILES notation for 1-[(Z)-8-[(N'-carbamimidoylcarbamimidoyl)-methylamino]-3-methyloct-4-enyl]-3-(diaminomethylidene)-1-methylguanidine?
The canonical SMILES for 1-[(Z)-8-[(N'-carbamimidoylcarbamimidoyl)-methylamino]-3-methyloct-4-enyl]-3-(diaminomethylidene)-1-methylguanidine is [H]/N=C(\N=C(N)N)N(C)CCC(C)/C=C\CCCN(C)C(N)=N/C(N)=N/[H].
What is the InChIKey of 1-[(Z)-8-[(N'-carbamimidoylcarbamimidoyl)-methylamino]-3-methyloct-4-enyl]-3-(diaminomethylidene)-1-methylguanidine?
The InChIKey is CBVZZZSQEYRQCI-ALCCZGGFSA-N. The full InChI is InChI=1S/C15H32N10/c1-11(8-10-25(3)15(21)23-13(18)19)7-5-4-6-9-24(2)14(20)22-12(16)17/h5,7,11H,4,6,8-10H2,1-3H3,(H5,16,17,20,22)(H5,18,19,21,23)/b7-5-.
What are the key properties of 1-[(Z)-8-[(N'-carbamimidoylcarbamimidoyl)-methylamino]-3-methyloct-4-enyl]-3-(diaminomethylidene)-1-methylguanidine?
1-[(Z)-8-[(N'-carbamimidoylcarbamimidoyl)-methylamino]-3-methyloct-4-enyl]-3-(diaminomethylidene)-1-methylguanidine has a molecular weight of 352.49 g/mol, XLogP of -0.37, 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]-3-methyloct-4-enyl]-3-(diaminomethylidene)-1-methylguanidine is sourced from PubChem (CID 176533087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).