3-ethyl-1-hept-6-enyl-1-methyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide

C17H31IN4S — CID 109483954

IUPAC3-ethyl-1-hept-6-enyl-1-methyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
SMILESC=CCCCCCN(C)/C(=N/CCc1csc(C)n1)NCC.I
InChIInChI=1S/C17H30N4S.HI/c1-5-7-8-9-10-13-21(4)17(18-6-2)19-12-11-16-14-22-15(3)20-16;/h5,14H,1,6-13H2,2-4H3,(H,18,19);1H
InChIKeyAPBXLJDQENLSPR-UHFFFAOYSA-N
MW450.43 g/mol
LogP4.26
Rot. Bonds10

About 3-ethyl-1-hept-6-enyl-1-methyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide

3-ethyl-1-hept-6-enyl-1-methyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide (PubChem CID 109483954) has the molecular formula C17H31IN4S and a molecular weight of 450.43 g/mol. Its IUPAC name is 3-ethyl-1-hept-6-enyl-1-methyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name3-ethyl-1-hept-6-enyl-1-methyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
PubChem CID109483954
Molecular FormulaC17H31IN4S
Molecular Weight450.43 g/mol
Exact Mass450.13
IUPAC Name3-ethyl-1-hept-6-enyl-1-methyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
SMILESC=CCCCCCN(C)/C(=N/CCc1csc(C)n1)NCC.I
InChIInChI=1S/C17H30N4S.HI/c1-5-7-8-9-10-13-21(4)17(18-6-2)19-12-11-16-14-22-15(3)20-16;/h5,14H,1,6-13H2,2-4H3,(H,18,19);1H
InChIKeyAPBXLJDQENLSPR-UHFFFAOYSA-N
XLogP4.26
TPSA40.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.43
LogP ≤ 54.26
H-Bond Donors ≤ 51
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-1-methyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109423121
3-ethyl-1-hept-6-enyl-1-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 109483402
3-ethyl-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1-methyl-1-pent-4-enylguanidine
CID 109496866
3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-propylguanidine
CID 109423768
3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[(E)-pent-3-enyl]guanidine;hydroiodide
CID 109423057
3-ethyl-2-[2-(4-methoxyphenyl)ethyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109498967
3-[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide
CID 109484122
3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1-hept-6-enyl-1,2-dimethylguanidine
CID 109483105
3-ethyl-1-hept-6-enyl-1-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine
CID 109483045
3-ethyl-1-methyl-1-pent-4-enyl-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 109498151
2-(3-ethoxypropyl)-3-ethyl-1-hept-6-enyl-1-methylguanidine
CID 109484295
3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-hept-6-enyl-1-methylguanidine;hydroiodide
CID 109483316

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-hept-6-enyl-1-methyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 3-ethyl-1-hept-6-enyl-1-methyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide (CID 109483954) is 3-ethyl-1-hept-6-enyl-1-methyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 3-ethyl-1-hept-6-enyl-1-methyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 3-ethyl-1-hept-6-enyl-1-methyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide is C=CCCCCCN(C)/C(=N/CCc1csc(C)n1)NCC.I.
What is the InChIKey of 3-ethyl-1-hept-6-enyl-1-methyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide?
The InChIKey is APBXLJDQENLSPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4S.HI/c1-5-7-8-9-10-13-21(4)17(18-6-2)19-12-11-16-14-22-15(3)20-16;/h5,14H,1,6-13H2,2-4H3,(H,18,19);1H.
What are the key properties of 3-ethyl-1-hept-6-enyl-1-methyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide?
3-ethyl-1-hept-6-enyl-1-methyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide has a molecular weight of 450.43 g/mol, XLogP of 4.26, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-hept-6-enyl-1-methyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 109483954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).