2-[7-(dimethylamino)heptyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide

C15H35IN4S — CID 111343884

IUPAC2-[7-(dimethylamino)heptyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCCCCCN(C)C)NCCSC.I
InChIInChI=1S/C15H34N4S.HI/c1-5-16-15(18-12-14-20-4)17-11-9-7-6-8-10-13-19(2)3;/h5-14H2,1-4H3,(H2,16,17,18);1H
InChIKeyYWUPAKVESKFZKW-UHFFFAOYSA-N
MW430.44 g/mol
LogP3.03
Rot. Bonds12

About 2-[7-(dimethylamino)heptyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide

2-[7-(dimethylamino)heptyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide (PubChem CID 111343884) has the molecular formula C15H35IN4S and a molecular weight of 430.44 g/mol. Its IUPAC name is 2-[7-(dimethylamino)heptyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[7-(dimethylamino)heptyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
PubChem CID111343884
Molecular FormulaC15H35IN4S
Molecular Weight430.44 g/mol
Exact Mass430.16
IUPAC Name2-[7-(dimethylamino)heptyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCCCCCN(C)C)NCCSC.I
InChIInChI=1S/C15H34N4S.HI/c1-5-16-15(18-12-14-20-4)17-11-9-7-6-8-10-13-19(2)3;/h5-14H2,1-4H3,(H2,16,17,18);1H
InChIKeyYWUPAKVESKFZKW-UHFFFAOYSA-N
XLogP3.03
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.44
LogP ≤ 53.03
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'}

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Related Compounds

1-ethyl-2-(4-methylsulfanylbutyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111627099
2-[4-(diethylamino)butyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine
CID 111345889
1-[7-(dimethylamino)heptyl]-3-ethyl-2-pentylguanidine;hydroiodide
CID 111129406
2-[7-(dimethylamino)heptyl]-1-(2-ethoxyethyl)-3-ethylguanidine
CID 111895753
1-ethyl-2-(3-methoxypropyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 110975570
2-(4,4-dimethylpentyl)-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111637937
1-butyl-2-[3-(dimethylamino)propyl]-3-ethylguanidine
CID 111150960
1-(2-aminoethyl)-2-[3-(dimethylamino)propyl]-3-ethylguanidine
CID 162471610
2-(4-ethoxybutyl)-1-ethyl-3-(2-methylsulfanylethyl)guanidine
CID 111344091
2-[7-(dimethylamino)heptyl]-1-(4-ethoxybutyl)-3-ethylguanidine
CID 111944857
2-[7-(dimethylamino)heptyl]-1-ethyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111415228
2-(4,4-dimethylpentyl)-1-ethyl-3-(2-methylsulfanylethyl)guanidine
CID 111637938

Frequently Asked Questions

What is the IUPAC name of 2-[7-(dimethylamino)heptyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
The IUPAC name of 2-[7-(dimethylamino)heptyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide (CID 111343884) is 2-[7-(dimethylamino)heptyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[7-(dimethylamino)heptyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[7-(dimethylamino)heptyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide is CCN/C(=N\CCCCCCCN(C)C)NCCSC.I.
What is the InChIKey of 2-[7-(dimethylamino)heptyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
The InChIKey is YWUPAKVESKFZKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H34N4S.HI/c1-5-16-15(18-12-14-20-4)17-11-9-7-6-8-10-13-19(2)3;/h5-14H2,1-4H3,(H2,16,17,18);1H.
What are the key properties of 2-[7-(dimethylamino)heptyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
2-[7-(dimethylamino)heptyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide has a molecular weight of 430.44 g/mol, XLogP of 3.03, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(dimethylamino)heptyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111343884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).