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

C20H34IN3O3S — CID 109483100

IUPAC3-ethyl-1-hept-6-enyl-1-methyl-2-[2-(4-methylsulfonylphenoxy)ethyl]guanidine;hydroiodide
SMILESC=CCCCCCN(C)/C(=N/CCOc1ccc(S(C)(=O)=O)cc1)NCC.I
InChIInChI=1S/C20H33N3O3S.HI/c1-5-7-8-9-10-16-23(3)20(21-6-2)22-15-17-26-18-11-13-19(14-12-18)27(4,24)25;/h5,11-14H,1,6-10,15-17H2,2-4H3,(H,21,22);1H
InChIKeyYWWRPTIZKCIKOT-UHFFFAOYSA-N
MW523.48 g/mol
LogP3.73
Rot. Bonds12

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

3-ethyl-1-hept-6-enyl-1-methyl-2-[2-(4-methylsulfonylphenoxy)ethyl]guanidine;hydroiodide (PubChem CID 109483100) has the molecular formula C20H34IN3O3S and a molecular weight of 523.48 g/mol. Its IUPAC name is 3-ethyl-1-hept-6-enyl-1-methyl-2-[2-(4-methylsulfonylphenoxy)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name3-ethyl-1-hept-6-enyl-1-methyl-2-[2-(4-methylsulfonylphenoxy)ethyl]guanidine;hydroiodide
PubChem CID109483100
Molecular FormulaC20H34IN3O3S
Molecular Weight523.48 g/mol
Exact Mass523.14
IUPAC Name3-ethyl-1-hept-6-enyl-1-methyl-2-[2-(4-methylsulfonylphenoxy)ethyl]guanidine;hydroiodide
SMILESC=CCCCCCN(C)/C(=N/CCOc1ccc(S(C)(=O)=O)cc1)NCC.I
InChIInChI=1S/C20H33N3O3S.HI/c1-5-7-8-9-10-16-23(3)20(21-6-2)22-15-17-26-18-11-13-19(14-12-18)27(4,24)25;/h5,11-14H,1,6-10,15-17H2,2-4H3,(H,21,22);1H
InChIKeyYWWRPTIZKCIKOT-UHFFFAOYSA-N
XLogP3.73
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.48
LogP ≤ 53.73
H-Bond Donors ≤ 51
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-1-hept-6-enyl-1-methyl-2-[2-(4-methylsulfonylphenoxy)ethyl]guanidine
CID 109483101
3-ethyl-1-methyl-2-[2-(4-methylsulfonylphenyl)ethyl]-1-pent-4-enylguanidine;hydroiodide
CID 109499551
3-ethyl-1-methyl-1-pent-4-enyl-2-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide
CID 109499181
2-(3-ethoxypropyl)-3-ethyl-1-hept-6-enyl-1-methylguanidine
CID 109484295
2-[4-[2-[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]ethyl]phenoxy]acetamide;hydroiodide
CID 109497434
2-(2-tert-butylsulfonylethyl)-3-ethyl-1-hept-6-enyl-1-methylguanidine
CID 109483981
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
1-butyl-3-ethyl-1-methyl-2-(2-phenoxyethyl)guanidine
CID 111159005
3-ethyl-1-methyl-2-[(4-methylsulfonylphenyl)methyl]-1-(2-phenoxyethyl)guanidine
CID 111273249
3-ethyl-2-[3-(4-methoxyphenyl)propyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109499499
3-ethyl-2-[3-(methanesulfonamido)propyl]-1-methyl-1-pent-4-enylguanidine
CID 109496490

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-hept-6-enyl-1-methyl-2-[2-(4-methylsulfonylphenoxy)ethyl]guanidine;hydroiodide?
The IUPAC name of 3-ethyl-1-hept-6-enyl-1-methyl-2-[2-(4-methylsulfonylphenoxy)ethyl]guanidine;hydroiodide (CID 109483100) is 3-ethyl-1-hept-6-enyl-1-methyl-2-[2-(4-methylsulfonylphenoxy)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 3-ethyl-1-hept-6-enyl-1-methyl-2-[2-(4-methylsulfonylphenoxy)ethyl]guanidine;hydroiodide?
The canonical SMILES for 3-ethyl-1-hept-6-enyl-1-methyl-2-[2-(4-methylsulfonylphenoxy)ethyl]guanidine;hydroiodide is C=CCCCCCN(C)/C(=N/CCOc1ccc(S(C)(=O)=O)cc1)NCC.I.
What is the InChIKey of 3-ethyl-1-hept-6-enyl-1-methyl-2-[2-(4-methylsulfonylphenoxy)ethyl]guanidine;hydroiodide?
The InChIKey is YWWRPTIZKCIKOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O3S.HI/c1-5-7-8-9-10-16-23(3)20(21-6-2)22-15-17-26-18-11-13-19(14-12-18)27(4,24)25;/h5,11-14H,1,6-10,15-17H2,2-4H3,(H,21,22);1H.
What are the key properties of 3-ethyl-1-hept-6-enyl-1-methyl-2-[2-(4-methylsulfonylphenoxy)ethyl]guanidine;hydroiodide?
3-ethyl-1-hept-6-enyl-1-methyl-2-[2-(4-methylsulfonylphenoxy)ethyl]guanidine;hydroiodide has a molecular weight of 523.48 g/mol, XLogP of 3.73, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-hept-6-enyl-1-methyl-2-[2-(4-methylsulfonylphenoxy)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 109483100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).