2-methyl-1-[2-[[5-[[2-[(N'-methylcarbamimidoyl)amino]ethylamino]methyl]-2H-triazol-4-yl]methylamino]ethyl]guanidine

C12H27N11 — CID 54535550

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
• PubChem CID: 54535550
• Molecular Formula: C12H27N11
• Molecular Weight: 325.43 g/mol
• Exact Mass: 325.25
• IUPAC Name: 2-methyl-1-[2-[[5-[[2-[(N'-methylcarbamimidoyl)amino]ethylamino]methyl]-2H-triazol-4-yl]methylamino]ethyl]guanidine
• SMILES: C/N=C(\N)NCCNCc1n[nH]nc1CNCCN/C(N)=N/C
• 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)
• InChIKey: YZNHCEDBDHSHIZ-UHFFFAOYSA-N
• XLogP: -2.95
• TPSA: 166.45 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
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'}

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).