2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide

C21H31IN8 — CID 111351787

About 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide

2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide (PubChem CID 111351787) has the molecular formula C21H31IN8 and a molecular weight of 522.44 g/mol. Its IUPAC name is 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide
• PubChem CID: 111351787
• Molecular Formula: C21H31IN8
• Molecular Weight: 522.44 g/mol
• Exact Mass: 522.17
• IUPAC Name: 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide
• SMILES: C/N=C(\NCCCn1c(C)nc2ccccc21)NCc1nnc2n1CCCCC2.I
• InChI: InChI=1S/C21H30N8.HI/c1-16-25-17-9-5-6-10-18(17)28(16)14-8-12-23-21(22-2)24-15-20-27-26-19-11-4-3-7-13-29(19)20;/h5-6,9-10H,3-4,7-8,11-15H2,1-2H3,(H2,22,23,24);1H
• InChIKey: KTCIKLWZEMMBIW-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 84.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.44
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	2
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide (CID 111351787) is 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide.

What is the SMILES notation for 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide?

The canonical SMILES for 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide is C/N=C(\NCCCn1c(C)nc2ccccc21)NCc1nnc2n1CCCCC2.I.

What is the InChIKey of 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide?

The InChIKey is KTCIKLWZEMMBIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N8.HI/c1-16-25-17-9-5-6-10-18(17)28(16)14-8-12-23-21(22-2)24-15-20-27-26-19-11-4-3-7-13-29(19)20;/h5-6,9-10H,3-4,7-8,11-15H2,1-2H3,(H2,22,23,24);1H.

What are the key properties of 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide?

2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 522.44 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111351787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).