2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(3-methylbutoxy)ethyl]-3-prop-2-enylguanidine;hydroiodide

C16H31IN6O — CID 111971641

About 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(3-methylbutoxy)ethyl]-3-prop-2-enylguanidine;hydroiodide

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(3-methylbutoxy)ethyl]-3-prop-2-enylguanidine;hydroiodide (PubChem CID 111971641) has the molecular formula C16H31IN6O and a molecular weight of 450.37 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(3-methylbutoxy)ethyl]-3-prop-2-enylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(3-methylbutoxy)ethyl]-3-prop-2-enylguanidine;hydroiodide
• PubChem CID: 111971641
• Molecular Formula: C16H31IN6O
• Molecular Weight: 450.37 g/mol
• Exact Mass: 450.16
• IUPAC Name: 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(3-methylbutoxy)ethyl]-3-prop-2-enylguanidine;hydroiodide
• SMILES: C=CCN/C(=N\Cc1nnc(C)n1C)NCCOCCC(C)C.I
• InChI: InChI=1S/C16H30N6O.HI/c1-6-8-17-16(18-9-11-23-10-7-13(2)3)19-12-15-21-20-14(4)22(15)5;/h6,13H,1,7-12H2,2-5H3,(H2,17,18,19);1H
• InChIKey: HXVUDBYUUJVDEL-UHFFFAOYSA-N
• XLogP: 2.03
• TPSA: 76.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.37
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(3-methylbutoxy)ethyl]-3-prop-2-enylguanidine;hydroiodide?

The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(3-methylbutoxy)ethyl]-3-prop-2-enylguanidine;hydroiodide (CID 111971641) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(3-methylbutoxy)ethyl]-3-prop-2-enylguanidine;hydroiodide.

What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(3-methylbutoxy)ethyl]-3-prop-2-enylguanidine;hydroiodide?

The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(3-methylbutoxy)ethyl]-3-prop-2-enylguanidine;hydroiodide is C=CCN/C(=N\Cc1nnc(C)n1C)NCCOCCC(C)C.I.

What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(3-methylbutoxy)ethyl]-3-prop-2-enylguanidine;hydroiodide?

The InChIKey is HXVUDBYUUJVDEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N6O.HI/c1-6-8-17-16(18-9-11-23-10-7-13(2)3)19-12-15-21-20-14(4)22(15)5;/h6,13H,1,7-12H2,2-5H3,(H2,17,18,19);1H.

What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(3-methylbutoxy)ethyl]-3-prop-2-enylguanidine;hydroiodide?

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(3-methylbutoxy)ethyl]-3-prop-2-enylguanidine;hydroiodide has a molecular weight of 450.37 g/mol, XLogP of 2.03, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(3-methylbutoxy)ethyl]-3-prop-2-enylguanidine;hydroiodide is sourced from PubChem (CID 111971641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).