1-hept-6-enyl-1,2-dimethyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide

C19H33IN4O2S — CID 109483468

IUPAC1-hept-6-enyl-1,2-dimethyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC=CCCCCCN(C)/C(=N\C)NCc1ccc(CS(=O)(=O)NC)cc1.I
InChIInChI=1S/C19H32N4O2S.HI/c1-5-6-7-8-9-14-23(4)19(20-2)22-15-17-10-12-18(13-11-17)16-26(24,25)21-3;/h5,10-13,21H,1,6-9,14-16H2,2-4H3,(H,20,22);1H
InChIKeyXQFFVSRRAOSKNH-UHFFFAOYSA-N
MW508.47 g/mol
LogP3.11
Rot. Bonds11

About 1-hept-6-enyl-1,2-dimethyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide

1-hept-6-enyl-1,2-dimethyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 109483468) has the molecular formula C19H33IN4O2S and a molecular weight of 508.47 g/mol. Its IUPAC name is 1-hept-6-enyl-1,2-dimethyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-hept-6-enyl-1,2-dimethyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID109483468
Molecular FormulaC19H33IN4O2S
Molecular Weight508.47 g/mol
Exact Mass508.14
IUPAC Name1-hept-6-enyl-1,2-dimethyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC=CCCCCCN(C)/C(=N\C)NCc1ccc(CS(=O)(=O)NC)cc1.I
InChIInChI=1S/C19H32N4O2S.HI/c1-5-6-7-8-9-14-23(4)19(20-2)22-15-17-10-12-18(13-11-17)16-26(24,25)21-3;/h5,10-13,21H,1,6-9,14-16H2,2-4H3,(H,20,22);1H
InChIKeyXQFFVSRRAOSKNH-UHFFFAOYSA-N
XLogP3.11
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.47
LogP ≤ 53.11
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[(3,4-dimethoxyphenyl)methyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide
CID 109483894
1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111289095
5-[[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]methyl]furan-2-carboxamide
CID 109483995
1-[(4-chlorophenyl)methyl]-1,2-dimethyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111293629
1,2-dimethyl-1-pent-4-enyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 109496134
1-hept-6-enyl-3-[(6-methoxy-3-pyridinyl)methyl]-1,2-dimethylguanidine
CID 109483739
1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111271625
3-[(4-fluoro-3-methylphenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109498652
1-hept-6-enyl-1,2-dimethyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 109483536
1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111305342
ethyl 4-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]benzoate
CID 109499270
1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111287916

Frequently Asked Questions

What is the IUPAC name of 1-hept-6-enyl-1,2-dimethyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-hept-6-enyl-1,2-dimethyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 109483468) is 1-hept-6-enyl-1,2-dimethyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-hept-6-enyl-1,2-dimethyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-hept-6-enyl-1,2-dimethyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide is C=CCCCCCN(C)/C(=N\C)NCc1ccc(CS(=O)(=O)NC)cc1.I.
What is the InChIKey of 1-hept-6-enyl-1,2-dimethyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is XQFFVSRRAOSKNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O2S.HI/c1-5-6-7-8-9-14-23(4)19(20-2)22-15-17-10-12-18(13-11-17)16-26(24,25)21-3;/h5,10-13,21H,1,6-9,14-16H2,2-4H3,(H,20,22);1H.
What are the key properties of 1-hept-6-enyl-1,2-dimethyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide?
1-hept-6-enyl-1,2-dimethyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 508.47 g/mol, XLogP of 3.11, 11 rotatable bonds, 2 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-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 109483468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).