1,2-dimethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)guanidine;hydroiodide

C21H33IN4OS — CID 109404784

About 1,2-dimethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)guanidine;hydroiodide

1,2-dimethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)guanidine;hydroiodide (PubChem CID 109404784) has the molecular formula C21H33IN4OS and a molecular weight of 516.49 g/mol. Its IUPAC name is 1,2-dimethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1,2-dimethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)guanidine;hydroiodide
• PubChem CID: 109404784
• Molecular Formula: C21H33IN4OS
• Molecular Weight: 516.49 g/mol
• Exact Mass: 516.14
• IUPAC Name: 1,2-dimethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)guanidine;hydroiodide
• SMILES: C/N=C(/NC1C2CCOC2C12CCCC2)N(C)Cc1nc2c(s1)CCCC2.I
• InChI: InChI=1S/C21H32N4OS.HI/c1-22-20(25(2)13-17-23-15-7-3-4-8-16(15)27-17)24-18-14-9-12-26-19(14)21(18)10-5-6-11-21;/h14,18-19H,3-13H2,1-2H3,(H,22,24);1H
• InChIKey: HBDJCICNTDDRJJ-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 49.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.49
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-dimethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)guanidine;hydroiodide?

The IUPAC name of 1,2-dimethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)guanidine;hydroiodide (CID 109404784) is 1,2-dimethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)guanidine;hydroiodide.

What is the SMILES notation for 1,2-dimethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)guanidine;hydroiodide?

The canonical SMILES for 1,2-dimethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)guanidine;hydroiodide is C/N=C(/NC1C2CCOC2C12CCCC2)N(C)Cc1nc2c(s1)CCCC2.I.

What is the InChIKey of 1,2-dimethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)guanidine;hydroiodide?

The InChIKey is HBDJCICNTDDRJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4OS.HI/c1-22-20(25(2)13-17-23-15-7-3-4-8-16(15)27-17)24-18-14-9-12-26-19(14)21(18)10-5-6-11-21;/h14,18-19H,3-13H2,1-2H3,(H,22,24);1H.

What are the key properties of 1,2-dimethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)guanidine;hydroiodide?

1,2-dimethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 516.49 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2-dimethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 109404784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).