1-hept-6-enyl-1,2-dimethyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide

C13H28IN3O2S — CID 109483536

IUPAC1-hept-6-enyl-1,2-dimethyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide
SMILESC=CCCCCCN(C)/C(=N/C)NCCS(C)(=O)=O.I
InChIInChI=1S/C13H27N3O2S.HI/c1-5-6-7-8-9-11-16(3)13(14-2)15-10-12-19(4,17)18;/h5H,1,6-12H2,2-4H3,(H,14,15);1H
InChIKeyUACRRWGNDNMXNK-UHFFFAOYSA-N
MW417.36 g/mol
LogP1.90
Rot. Bonds9

About 1-hept-6-enyl-1,2-dimethyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide

1-hept-6-enyl-1,2-dimethyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide (PubChem CID 109483536) has the molecular formula C13H28IN3O2S and a molecular weight of 417.36 g/mol. Its IUPAC name is 1-hept-6-enyl-1,2-dimethyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-hept-6-enyl-1,2-dimethyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide
PubChem CID109483536
Molecular FormulaC13H28IN3O2S
Molecular Weight417.36 g/mol
Exact Mass417.09
IUPAC Name1-hept-6-enyl-1,2-dimethyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide
SMILESC=CCCCCCN(C)/C(=N/C)NCCS(C)(=O)=O.I
InChIInChI=1S/C13H27N3O2S.HI/c1-5-6-7-8-9-11-16(3)13(14-2)15-10-12-19(4,17)18;/h5H,1,6-12H2,2-4H3,(H,14,15);1H
InChIKeyUACRRWGNDNMXNK-UHFFFAOYSA-N
XLogP1.90
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.36
LogP ≤ 51.90
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-(2-ethylsulfonylethyl)-1,2-dimethyl-1-pent-4-enylguanidine
CID 109496093
3-butyl-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide
CID 109483890
methyl 3-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]propanoate
CID 109483183
methyl 5-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]pentanoate
CID 109483865
1-hept-6-enyl-3-(2-methoxyethyl)-1,2-dimethylguanidine
CID 109483197
1-hept-6-enyl-1,2-dimethyl-3-[2-[(5-methylthiophen-2-yl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 109483822
tert-butyl N-[2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]carbamate
CID 109484339
3-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]-N-propylpropanamide
CID 109483309
1-hept-6-enyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-1,2-dimethylguanidine;hydroiodide
CID 109483880
3-(2,2-difluoroethyl)-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide
CID 109483768
1-hept-6-enyl-1,2-dimethyl-3-[(4-methylsulfonyloxan-4-yl)methyl]guanidine;hydroiodide
CID 109483984
1-hept-6-enyl-3-[3-(2-methoxyethoxy)propyl]-1,2-dimethylguanidine;hydroiodide
CID 109483724

Frequently Asked Questions

What is the IUPAC name of 1-hept-6-enyl-1,2-dimethyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide?
The IUPAC name of 1-hept-6-enyl-1,2-dimethyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide (CID 109483536) is 1-hept-6-enyl-1,2-dimethyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-hept-6-enyl-1,2-dimethyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-hept-6-enyl-1,2-dimethyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide is C=CCCCCCN(C)/C(=N/C)NCCS(C)(=O)=O.I.
What is the InChIKey of 1-hept-6-enyl-1,2-dimethyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide?
The InChIKey is UACRRWGNDNMXNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O2S.HI/c1-5-6-7-8-9-11-16(3)13(14-2)15-10-12-19(4,17)18;/h5H,1,6-12H2,2-4H3,(H,14,15);1H.
What are the key properties of 1-hept-6-enyl-1,2-dimethyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide?
1-hept-6-enyl-1,2-dimethyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide has a molecular weight of 417.36 g/mol, XLogP of 1.90, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hept-6-enyl-1,2-dimethyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide is sourced from PubChem (CID 109483536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).