2-[7-(dimethylamino)heptyl]-1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide

C19H38IN5S — CID 111532762

IUPAC2-[7-(dimethylamino)heptyl]-1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCCCCCN(C)C)NCCc1ncc(CC)s1.I
InChIInChI=1S/C19H37N5S.HI/c1-5-17-16-23-18(25-17)12-14-22-19(20-6-2)21-13-10-8-7-9-11-15-24(3)4;/h16H,5-15H2,1-4H3,(H2,20,21,22);1H
InChIKeyXPLOTFNBXMOBOW-UHFFFAOYSA-N
MW495.52 g/mol
LogP3.93
Rot. Bonds13

About 2-[7-(dimethylamino)heptyl]-1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide

2-[7-(dimethylamino)heptyl]-1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide (PubChem CID 111532762) has the molecular formula C19H38IN5S and a molecular weight of 495.52 g/mol. Its IUPAC name is 2-[7-(dimethylamino)heptyl]-1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[7-(dimethylamino)heptyl]-1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide
PubChem CID111532762
Molecular FormulaC19H38IN5S
Molecular Weight495.52 g/mol
Exact Mass495.19
IUPAC Name2-[7-(dimethylamino)heptyl]-1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCCCCCN(C)C)NCCc1ncc(CC)s1.I
InChIInChI=1S/C19H37N5S.HI/c1-5-17-16-23-18(25-17)12-14-22-19(20-6-2)21-13-10-8-7-9-11-15-24(3)4;/h16H,5-15H2,1-4H3,(H2,20,21,22);1H
InChIKeyXPLOTFNBXMOBOW-UHFFFAOYSA-N
XLogP3.93
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.52
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
CID 111533442
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-(3-methylsulfonylpropyl)guanidine
CID 111531261
2-(3-anilinopropyl)-1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide
CID 111533086
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111531652
2-(3-cyclopentyloxypropyl)-1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine
CID 111531383
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-(4-morpholin-4-ylbutyl)guanidine
CID 111533277
N-ethyl-2-[[ethylamino-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]methylidene]amino]acetamide;hydroiodide
CID 111531806
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111531292
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-(2-methylpropyl)guanidine
CID 111511673
1-[2-[4-(dimethylamino)phenyl]ethyl]-3-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine
CID 111532777
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111532902
1-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-(2-phenylethyl)guanidine
CID 111510580

Frequently Asked Questions

What is the IUPAC name of 2-[7-(dimethylamino)heptyl]-1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-[7-(dimethylamino)heptyl]-1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide (CID 111532762) is 2-[7-(dimethylamino)heptyl]-1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[7-(dimethylamino)heptyl]-1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-[7-(dimethylamino)heptyl]-1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\CCCCCCCN(C)C)NCCc1ncc(CC)s1.I.
What is the InChIKey of 2-[7-(dimethylamino)heptyl]-1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide?
The InChIKey is XPLOTFNBXMOBOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N5S.HI/c1-5-17-16-23-18(25-17)12-14-22-19(20-6-2)21-13-10-8-7-9-11-15-24(3)4;/h16H,5-15H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of 2-[7-(dimethylamino)heptyl]-1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide?
2-[7-(dimethylamino)heptyl]-1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide has a molecular weight of 495.52 g/mol, XLogP of 3.93, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(dimethylamino)heptyl]-1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111532762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).