2-benzyl-1,1-dimethyl-3-(6-methylsulfanylhexyl)guanidine;hydroiodide

C17H30IN3S — CID 110032058

IUPAC2-benzyl-1,1-dimethyl-3-(6-methylsulfanylhexyl)guanidine;hydroiodide
SMILESCSCCCCCCN/C(=N/Cc1ccccc1)N(C)C.I
InChIInChI=1S/C17H29N3S.HI/c1-20(2)17(18-13-9-4-5-10-14-21-3)19-15-16-11-7-6-8-12-16;/h6-8,11-12H,4-5,9-10,13-15H2,1-3H3,(H,18,19);1H
InChIKeyUPTICIOVLNRUTQ-UHFFFAOYSA-N
MW435.42 g/mol
LogP4.24
Rot. Bonds9

About 2-benzyl-1,1-dimethyl-3-(6-methylsulfanylhexyl)guanidine;hydroiodide

2-benzyl-1,1-dimethyl-3-(6-methylsulfanylhexyl)guanidine;hydroiodide (PubChem CID 110032058) has the molecular formula C17H30IN3S and a molecular weight of 435.42 g/mol. Its IUPAC name is 2-benzyl-1,1-dimethyl-3-(6-methylsulfanylhexyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-benzyl-1,1-dimethyl-3-(6-methylsulfanylhexyl)guanidine;hydroiodide
PubChem CID110032058
Molecular FormulaC17H30IN3S
Molecular Weight435.42 g/mol
Exact Mass435.12
IUPAC Name2-benzyl-1,1-dimethyl-3-(6-methylsulfanylhexyl)guanidine;hydroiodide
SMILESCSCCCCCCN/C(=N/Cc1ccccc1)N(C)C.I
InChIInChI=1S/C17H29N3S.HI/c1-20(2)17(18-13-9-4-5-10-14-21-3)19-15-16-11-7-6-8-12-16;/h6-8,11-12H,4-5,9-10,13-15H2,1-3H3,(H,18,19);1H
InChIKeyUPTICIOVLNRUTQ-UHFFFAOYSA-N
XLogP4.24
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.42
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-benzyl-1,1-dimethyl-3-(3-methylsulfanylpropyl)guanidine
CID 111492828
2-benzyl-3-[4-(diethylamino)butyl]-1,1-dimethylguanidine
CID 111060043
2-benzyl-1,1-dimethyl-3-(2-phenylethyl)guanidine
CID 111022931
2-benzyl-1,1-dimethyl-3-(4-propan-2-yloxybutyl)guanidine;hydroiodide
CID 110029187
2-benzyl-1,1-dimethyl-3-(4-phenylmethoxybutyl)guanidine
CID 111093695
2-benzyl-1,1-dimethyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111035695
3-[3-(benzenesulfonyl)propyl]-2-benzyl-1,1-dimethylguanidine
CID 111085375
ethyl 4-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]butanoate;hydroiodide
CID 111025673
3-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]-N,N-dimethylpropanamide
CID 111068269
methyl 3-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]propanoate;hydroiodide
CID 111063956
2-benzyl-1,1-dimethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111057756
2-benzyl-1,1-dimethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111023573

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1,1-dimethyl-3-(6-methylsulfanylhexyl)guanidine;hydroiodide?
The IUPAC name of 2-benzyl-1,1-dimethyl-3-(6-methylsulfanylhexyl)guanidine;hydroiodide (CID 110032058) is 2-benzyl-1,1-dimethyl-3-(6-methylsulfanylhexyl)guanidine;hydroiodide.
What is the SMILES notation for 2-benzyl-1,1-dimethyl-3-(6-methylsulfanylhexyl)guanidine;hydroiodide?
The canonical SMILES for 2-benzyl-1,1-dimethyl-3-(6-methylsulfanylhexyl)guanidine;hydroiodide is CSCCCCCCN/C(=N/Cc1ccccc1)N(C)C.I.
What is the InChIKey of 2-benzyl-1,1-dimethyl-3-(6-methylsulfanylhexyl)guanidine;hydroiodide?
The InChIKey is UPTICIOVLNRUTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3S.HI/c1-20(2)17(18-13-9-4-5-10-14-21-3)19-15-16-11-7-6-8-12-16;/h6-8,11-12H,4-5,9-10,13-15H2,1-3H3,(H,18,19);1H.
What are the key properties of 2-benzyl-1,1-dimethyl-3-(6-methylsulfanylhexyl)guanidine;hydroiodide?
2-benzyl-1,1-dimethyl-3-(6-methylsulfanylhexyl)guanidine;hydroiodide has a molecular weight of 435.42 g/mol, XLogP of 4.24, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1,1-dimethyl-3-(6-methylsulfanylhexyl)guanidine;hydroiodide is sourced from PubChem (CID 110032058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).