1-(3-butoxypropyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide

C19H33IN6OS — CID 111861019

About 1-(3-butoxypropyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide

1-(3-butoxypropyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 111861019) has the molecular formula C19H33IN6OS and a molecular weight of 520.49 g/mol. Its IUPAC name is 1-(3-butoxypropyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(3-butoxypropyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
• PubChem CID: 111861019
• Molecular Formula: C19H33IN6OS
• Molecular Weight: 520.49 g/mol
• Exact Mass: 520.15
• IUPAC Name: 1-(3-butoxypropyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
• SMILES: CCCCOCCCN/C(=N\Cc1nnc(C)n1C)NCCc1cccs1.I
• InChI: InChI=1S/C19H32N6OS.HI/c1-4-5-12-26-13-7-10-20-19(21-11-9-17-8-6-14-27-17)22-15-18-24-23-16(2)25(18)3;/h6,8,14H,4-5,7,9-13,15H2,1-3H3,(H2,20,21,22);1H
• InChIKey: MSDVWDSXNLCFPC-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 76.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.49
LogP ≤ 5	3.29
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 1-(3-butoxypropyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?

The IUPAC name of 1-(3-butoxypropyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide (CID 111861019) is 1-(3-butoxypropyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide.

What is the SMILES notation for 1-(3-butoxypropyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?

The canonical SMILES for 1-(3-butoxypropyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide is CCCCOCCCN/C(=N\Cc1nnc(C)n1C)NCCc1cccs1.I.

What is the InChIKey of 1-(3-butoxypropyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?

The InChIKey is MSDVWDSXNLCFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N6OS.HI/c1-4-5-12-26-13-7-10-20-19(21-11-9-17-8-6-14-27-17)22-15-18-24-23-16(2)25(18)3;/h6,8,14H,4-5,7,9-13,15H2,1-3H3,(H2,20,21,22);1H.

What are the key properties of 1-(3-butoxypropyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?

1-(3-butoxypropyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 520.49 g/mol, XLogP of 3.29, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-butoxypropyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111861019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).