2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(6-methylheptan-2-yl)-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide

C21H42IN7O — CID 111173044

About 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(6-methylheptan-2-yl)-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(6-methylheptan-2-yl)-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide (PubChem CID 111173044) has the molecular formula C21H42IN7O and a molecular weight of 535.52 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(6-methylheptan-2-yl)-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(6-methylheptan-2-yl)-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
• PubChem CID: 111173044
• Molecular Formula: C21H42IN7O
• Molecular Weight: 535.52 g/mol
• Exact Mass: 535.25
• IUPAC Name: 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(6-methylheptan-2-yl)-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
• SMILES: Cc1nnc(C/N=C(/NCCCN2CCOCC2)NC(C)CCCC(C)C)n1C.I
• InChI: InChI=1S/C21H41N7O.HI/c1-17(2)8-6-9-18(3)24-21(23-16-20-26-25-19(4)27(20)5)22-10-7-11-28-12-14-29-15-13-28;/h17-18H,6-16H2,1-5H3,(H2,22,23,24);1H
• InChIKey: YSGLVOWARXANPQ-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 79.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.52
LogP ≤ 5	2.71
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-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(6-methylheptan-2-yl)-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?

The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(6-methylheptan-2-yl)-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide (CID 111173044) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(6-methylheptan-2-yl)-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide.

What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(6-methylheptan-2-yl)-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?

The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(6-methylheptan-2-yl)-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide is Cc1nnc(C/N=C(/NCCCN2CCOCC2)NC(C)CCCC(C)C)n1C.I.

What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(6-methylheptan-2-yl)-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?

The InChIKey is YSGLVOWARXANPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41N7O.HI/c1-17(2)8-6-9-18(3)24-21(23-16-20-26-25-19(4)27(20)5)22-10-7-11-28-12-14-29-15-13-28;/h17-18H,6-16H2,1-5H3,(H2,22,23,24);1H.

What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(6-methylheptan-2-yl)-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(6-methylheptan-2-yl)-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide has a molecular weight of 535.52 g/mol, XLogP of 2.71, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(6-methylheptan-2-yl)-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111173044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).