1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide

C19H36IN5O2S — CID 109456025

About 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide

1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide (PubChem CID 109456025) has the molecular formula C19H36IN5O2S and a molecular weight of 525.50 g/mol. Its IUPAC name is 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
• PubChem CID: 109456025
• Molecular Formula: C19H36IN5O2S
• Molecular Weight: 525.50 g/mol
• Exact Mass: 525.16
• IUPAC Name: 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
• SMILES: C/N=C(/NCC(C(C)C)N1CCOCC1)N(C)Cc1csc(C(C)OC)n1.I
• InChI: InChI=1S/C19H35N5O2S.HI/c1-14(2)17(24-7-9-26-10-8-24)11-21-19(20-4)23(5)12-16-13-27-18(22-16)15(3)25-6;/h13-15,17H,7-12H2,1-6H3,(H,20,21);1H
• InChIKey: YTQYEMXSURUDHW-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 62.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.50
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide?

The IUPAC name of 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide (CID 109456025) is 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide.

What is the SMILES notation for 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide?

The canonical SMILES for 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide is C/N=C(/NCC(C(C)C)N1CCOCC1)N(C)Cc1csc(C(C)OC)n1.I.

What is the InChIKey of 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide?

The InChIKey is YTQYEMXSURUDHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N5O2S.HI/c1-14(2)17(24-7-9-26-10-8-24)11-21-19(20-4)23(5)12-16-13-27-18(22-16)15(3)25-6;/h13-15,17H,7-12H2,1-6H3,(H,20,21);1H.

What are the key properties of 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide?

1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide has a molecular weight of 525.50 g/mol, XLogP of 2.83, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 109456025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).