1-[7-(dimethylamino)heptyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine

C16H36N4S — CID 111628338

IUPAC1-[7-(dimethylamino)heptyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
SMILESC/N=C(/NCCCCCCCN(C)C)NCCCCSC
InChIInChI=1S/C16H36N4S/c1-17-16(19-13-9-11-15-21-4)18-12-8-6-5-7-10-14-20(2)3/h5-15H2,1-4H3,(H2,17,18,19)
InChIKeyLIMGJEPWDAMZAF-UHFFFAOYSA-N
MW316.56 g/mol
LogP2.81
Rot. Bonds13

About 1-[7-(dimethylamino)heptyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine

1-[7-(dimethylamino)heptyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine (PubChem CID 111628338) has the molecular formula C16H36N4S and a molecular weight of 316.56 g/mol. Its IUPAC name is 1-[7-(dimethylamino)heptyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine.

Molecular Properties

Compound Name1-[7-(dimethylamino)heptyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
PubChem CID111628338
Molecular FormulaC16H36N4S
Molecular Weight316.56 g/mol
Exact Mass316.27
IUPAC Name1-[7-(dimethylamino)heptyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
SMILESC/N=C(/NCCCCCCCN(C)C)NCCCCSC
InChIInChI=1S/C16H36N4S/c1-17-16(19-13-9-11-15-21-4)18-12-8-6-5-7-10-14-20(2)3/h5-15H2,1-4H3,(H2,17,18,19)
InChIKeyLIMGJEPWDAMZAF-UHFFFAOYSA-N
XLogP2.81
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.56
LogP ≤ 52.81
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'}

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Related Compounds

1-[4-(diethylamino)butyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111627203
1-[7-(dimethylamino)heptyl]-2,3-dimethylguanidine;hydroiodide
CID 110918889
N,N-dimethyl-3-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]propanamide
CID 111627740
2-methyl-1-[4-(N-methylanilino)butyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111627777
2-methyl-1-(3-methylbutyl)-3-(4-methylsulfanylbutyl)guanidine
CID 111626506
N',N'-dimethyl-N-(4-methylsulfanylbutyl)butane-1,4-diamine
CID 103087969
1-(2-methoxyethyl)-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626781
N,N-dimethyl-4-methylsulfanylbutan-1-amine
CID 54463978
1-butyl-2-methyl-3-(3-methylsulfanylpropyl)guanidine
CID 111767355
1-(cyclopropylmethyl)-3-[7-(dimethylamino)heptyl]-2-methylguanidine;hydroiodide
CID 111869695
methyl 6-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]hexanoate
CID 111628168
2-methyl-1-(2-methylsulfanylethyl)-3-pentylguanidine
CID 111129165

Frequently Asked Questions

What is the IUPAC name of 1-[7-(dimethylamino)heptyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine?
The IUPAC name of 1-[7-(dimethylamino)heptyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine (CID 111628338) is 1-[7-(dimethylamino)heptyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine.
What is the SMILES notation for 1-[7-(dimethylamino)heptyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine?
The canonical SMILES for 1-[7-(dimethylamino)heptyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine is C/N=C(/NCCCCCCCN(C)C)NCCCCSC.
What is the InChIKey of 1-[7-(dimethylamino)heptyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine?
The InChIKey is LIMGJEPWDAMZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H36N4S/c1-17-16(19-13-9-11-15-21-4)18-12-8-6-5-7-10-14-20(2)3/h5-15H2,1-4H3,(H2,17,18,19).
What are the key properties of 1-[7-(dimethylamino)heptyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine?
1-[7-(dimethylamino)heptyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine has a molecular weight of 316.56 g/mol, XLogP of 2.81, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(dimethylamino)heptyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine is sourced from PubChem (CID 111628338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).