tert-butyl 7-[[N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-N,N'-dimethylcarbamimidoyl]amino]heptanoate;hydroiodide

C21H39IN4O3S — CID 109456675

About tert-butyl 7-[[N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-N,N'-dimethylcarbamimidoyl]amino]heptanoate;hydroiodide

tert-butyl 7-[[N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-N,N'-dimethylcarbamimidoyl]amino]heptanoate;hydroiodide (PubChem CID 109456675) has the molecular formula C21H39IN4O3S and a molecular weight of 554.54 g/mol. Its IUPAC name is tert-butyl 7-[[N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-N,N'-dimethylcarbamimidoyl]amino]heptanoate;hydroiodide.

Molecular Properties

• Compound Name: tert-butyl 7-[[N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-N,N'-dimethylcarbamimidoyl]amino]heptanoate;hydroiodide
• PubChem CID: 109456675
• Molecular Formula: C21H39IN4O3S
• Molecular Weight: 554.54 g/mol
• Exact Mass: 554.18
• IUPAC Name: tert-butyl 7-[[N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-N,N'-dimethylcarbamimidoyl]amino]heptanoate;hydroiodide
• SMILES: C/N=C(\NCCCCCCC(=O)OC(C)(C)C)N(C)Cc1csc(C(C)OC)n1.I
• InChI: InChI=1S/C21H38N4O3S.HI/c1-16(27-7)19-24-17(15-29-19)14-25(6)20(22-5)23-13-11-9-8-10-12-18(26)28-21(2,3)4;/h15-16H,8-14H2,1-7H3,(H,22,23);1H
• InChIKey: FNAZHVWQNBCYCL-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 76.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.54
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	1
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 tert-butyl 7-[[N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-N,N'-dimethylcarbamimidoyl]amino]heptanoate;hydroiodide?

The IUPAC name of tert-butyl 7-[[N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-N,N'-dimethylcarbamimidoyl]amino]heptanoate;hydroiodide (CID 109456675) is tert-butyl 7-[[N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-N,N'-dimethylcarbamimidoyl]amino]heptanoate;hydroiodide.

What is the SMILES notation for tert-butyl 7-[[N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-N,N'-dimethylcarbamimidoyl]amino]heptanoate;hydroiodide?

The canonical SMILES for tert-butyl 7-[[N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-N,N'-dimethylcarbamimidoyl]amino]heptanoate;hydroiodide is C/N=C(\NCCCCCCC(=O)OC(C)(C)C)N(C)Cc1csc(C(C)OC)n1.I.

What is the InChIKey of tert-butyl 7-[[N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-N,N'-dimethylcarbamimidoyl]amino]heptanoate;hydroiodide?

The InChIKey is FNAZHVWQNBCYCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N4O3S.HI/c1-16(27-7)19-24-17(15-29-19)14-25(6)20(22-5)23-13-11-9-8-10-12-18(26)28-21(2,3)4;/h15-16H,8-14H2,1-7H3,(H,22,23);1H.

What are the key properties of tert-butyl 7-[[N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-N,N'-dimethylcarbamimidoyl]amino]heptanoate;hydroiodide?

tert-butyl 7-[[N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-N,N'-dimethylcarbamimidoyl]amino]heptanoate;hydroiodide has a molecular weight of 554.54 g/mol, XLogP of 4.77, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[[N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-N,N'-dimethylcarbamimidoyl]amino]heptanoate;hydroiodide is sourced from PubChem (CID 109456675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).