2-[7-(dimethylamino)heptyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide

C16H31IN4S — CID 111084900

IUPAC2-[7-(dimethylamino)heptyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESCN(C)CCCCCCC/N=C(\N)NCCc1cccs1.I
InChIInChI=1S/C16H30N4S.HI/c1-20(2)13-7-5-3-4-6-11-18-16(17)19-12-10-15-9-8-14-21-15;/h8-9,14H,3-7,10-13H2,1-2H3,(H3,17,18,19);1H
InChIKeyZEOAOTDPYYVYJZ-UHFFFAOYSA-N
MW438.42 g/mol
LogP3.33
Rot. Bonds11

About 2-[7-(dimethylamino)heptyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide

2-[7-(dimethylamino)heptyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 111084900) has the molecular formula C16H31IN4S and a molecular weight of 438.42 g/mol. Its IUPAC name is 2-[7-(dimethylamino)heptyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[7-(dimethylamino)heptyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
PubChem CID111084900
Molecular FormulaC16H31IN4S
Molecular Weight438.42 g/mol
Exact Mass438.13
IUPAC Name2-[7-(dimethylamino)heptyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESCN(C)CCCCCCC/N=C(\N)NCCc1cccs1.I
InChIInChI=1S/C16H30N4S.HI/c1-20(2)13-7-5-3-4-6-11-18-16(17)19-12-10-15-9-8-14-21-15;/h8-9,14H,3-7,10-13H2,1-2H3,(H3,17,18,19);1H
InChIKeyZEOAOTDPYYVYJZ-UHFFFAOYSA-N
XLogP3.33
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.42
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-[4-(diethylamino)butyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111059984
2-pentyl-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111022609
2-butyl-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111023170
2-(3-phenylpropyl)-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111024901
2-[3-[cyclohexyl(methyl)amino]propyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111057350
2-[4-(4-methylpiperazin-1-yl)butyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111060171
2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111098800
2-[2-[cyclopropyl(ethyl)amino]ethyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111096493
2-[3-[benzyl(methyl)amino]butyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111600359
2-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111752633
2-(3-cyclopentyloxypropyl)-1-(2-thiophen-2-ylethyl)guanidine
CID 111089993
2-[3-(oxan-4-yloxy)propyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111819463

Frequently Asked Questions

What is the IUPAC name of 2-[7-(dimethylamino)heptyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 2-[7-(dimethylamino)heptyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide (CID 111084900) is 2-[7-(dimethylamino)heptyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[7-(dimethylamino)heptyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[7-(dimethylamino)heptyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide is CN(C)CCCCCCC/N=C(\N)NCCc1cccs1.I.
What is the InChIKey of 2-[7-(dimethylamino)heptyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The InChIKey is ZEOAOTDPYYVYJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4S.HI/c1-20(2)13-7-5-3-4-6-11-18-16(17)19-12-10-15-9-8-14-21-15;/h8-9,14H,3-7,10-13H2,1-2H3,(H3,17,18,19);1H.
What are the key properties of 2-[7-(dimethylamino)heptyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
2-[7-(dimethylamino)heptyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 438.42 g/mol, XLogP of 3.33, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(dimethylamino)heptyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111084900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).