3-(3-ethoxy-4-methylpentyl)-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide

C16H31IN4OS — CID 109423873

IUPAC3-(3-ethoxy-4-methylpentyl)-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
SMILESCCOC(CCN/C(=N\C)N(C)Cc1csc(C)n1)C(C)C.I
InChIInChI=1S/C16H30N4OS.HI/c1-7-21-15(12(2)3)8-9-18-16(17-5)20(6)10-14-11-22-13(4)19-14;/h11-12,15H,7-10H2,1-6H3,(H,17,18);1H
InChIKeyOEXGIOBJEKPRSU-UHFFFAOYSA-N
MW454.42 g/mol
LogP3.53
Rot. Bonds8

About 3-(3-ethoxy-4-methylpentyl)-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide

3-(3-ethoxy-4-methylpentyl)-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 109423873) has the molecular formula C16H31IN4OS and a molecular weight of 454.42 g/mol. Its IUPAC name is 3-(3-ethoxy-4-methylpentyl)-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name3-(3-ethoxy-4-methylpentyl)-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
PubChem CID109423873
Molecular FormulaC16H31IN4OS
Molecular Weight454.42 g/mol
Exact Mass454.13
IUPAC Name3-(3-ethoxy-4-methylpentyl)-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
SMILESCCOC(CCN/C(=N\C)N(C)Cc1csc(C)n1)C(C)C.I
InChIInChI=1S/C16H30N4OS.HI/c1-7-21-15(12(2)3)8-9-18-16(17-5)20(6)10-14-11-22-13(4)19-14;/h11-12,15H,7-10H2,1-6H3,(H,17,18);1H
InChIKeyOEXGIOBJEKPRSU-UHFFFAOYSA-N
XLogP3.53
TPSA49.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.42
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

1,2-dimethyl-3-[2-[methyl(propan-2-yl)amino]ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109425049
1,2-dimethyl-3-(5-methylhexyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109420791
1,2-dimethyl-3-[2-(2-methylpropoxy)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109422188
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
CID 109422383
3-[2-(tert-butylamino)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109424489
3-(2-ethylsulfonylethyl)-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109420918
3-[4-(diethylamino)butyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109422331
1,2-dimethyl-3-(2-methylsulfonylethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109420853
3-[2-(ethylsulfonylamino)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109422304
3-[2-(3-ethoxyphenyl)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109420709
3-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 109421546
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[3-(1-phenylethoxy)propyl]guanidine
CID 109422828

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethoxy-4-methylpentyl)-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 3-(3-ethoxy-4-methylpentyl)-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide (CID 109423873) is 3-(3-ethoxy-4-methylpentyl)-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 3-(3-ethoxy-4-methylpentyl)-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 3-(3-ethoxy-4-methylpentyl)-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide is CCOC(CCN/C(=N\C)N(C)Cc1csc(C)n1)C(C)C.I.
What is the InChIKey of 3-(3-ethoxy-4-methylpentyl)-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is OEXGIOBJEKPRSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4OS.HI/c1-7-21-15(12(2)3)8-9-18-16(17-5)20(6)10-14-11-22-13(4)19-14;/h11-12,15H,7-10H2,1-6H3,(H,17,18);1H.
What are the key properties of 3-(3-ethoxy-4-methylpentyl)-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
3-(3-ethoxy-4-methylpentyl)-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 454.42 g/mol, XLogP of 3.53, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxy-4-methylpentyl)-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109423873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).