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

C17H39IN4 — CID 111129406

IUPAC1-[7-(dimethylamino)heptyl]-3-ethyl-2-pentylguanidine;hydroiodide
SMILESCCCCC/N=C(\NCC)NCCCCCCCN(C)C.I
InChIInChI=1S/C17H38N4.HI/c1-5-7-11-14-19-17(18-6-2)20-15-12-9-8-10-13-16-21(3)4;/h5-16H2,1-4H3,(H2,18,19,20);1H
InChIKeyDNBLHFJCKCSBJH-UHFFFAOYSA-N
MW426.43 g/mol
LogP3.86
Rot. Bonds13

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

1-[7-(dimethylamino)heptyl]-3-ethyl-2-pentylguanidine;hydroiodide (PubChem CID 111129406) has the molecular formula C17H39IN4 and a molecular weight of 426.43 g/mol. Its IUPAC name is 1-[7-(dimethylamino)heptyl]-3-ethyl-2-pentylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[7-(dimethylamino)heptyl]-3-ethyl-2-pentylguanidine;hydroiodide
PubChem CID111129406
Molecular FormulaC17H39IN4
Molecular Weight426.43 g/mol
Exact Mass426.22
IUPAC Name1-[7-(dimethylamino)heptyl]-3-ethyl-2-pentylguanidine;hydroiodide
SMILESCCCCC/N=C(\NCC)NCCCCCCCN(C)C.I
InChIInChI=1S/C17H38N4.HI/c1-5-7-11-14-19-17(18-6-2)20-15-12-9-8-10-13-16-21(3)4;/h5-16H2,1-4H3,(H2,18,19,20);1H
InChIKeyDNBLHFJCKCSBJH-UHFFFAOYSA-N
XLogP3.86
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.43
LogP ≤ 53.86
H-Bond Donors ≤ 52
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

1-butyl-2-[3-(dimethylamino)propyl]-3-ethylguanidine
CID 111150960
2-[7-(dimethylamino)heptyl]-1-(4-ethoxybutyl)-3-ethylguanidine
CID 111944857
2-[7-(dimethylamino)heptyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111343884
1-ethyl-3-[2-[ethyl(methyl)amino]ethyl]-2-hexylguanidine;hydroiodide
CID 111161396
1,2,3-trihexylguanidine
CID 173050322
2-[7-(dimethylamino)heptyl]-1-(2-ethoxyethyl)-3-ethylguanidine
CID 111895753
1-(2-aminoethyl)-2-[3-(dimethylamino)propyl]-3-ethylguanidine
CID 162471610
2-[7-(dimethylamino)heptyl]-1-ethyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111415228
1-ethyl-2-hexyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide
CID 111835300
2-(3-ethoxypropyl)-1-ethyl-3-hexylguanidine;hydroiodide
CID 111161864
1-ethyl-2-(3-methylsulfonylpropyl)-3-nonylguanidine;hydroiodide
CID 111385972
1-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-pentylguanidine
CID 111128409

Frequently Asked Questions

What is the IUPAC name of 1-[7-(dimethylamino)heptyl]-3-ethyl-2-pentylguanidine;hydroiodide?
The IUPAC name of 1-[7-(dimethylamino)heptyl]-3-ethyl-2-pentylguanidine;hydroiodide (CID 111129406) is 1-[7-(dimethylamino)heptyl]-3-ethyl-2-pentylguanidine;hydroiodide.
What is the SMILES notation for 1-[7-(dimethylamino)heptyl]-3-ethyl-2-pentylguanidine;hydroiodide?
The canonical SMILES for 1-[7-(dimethylamino)heptyl]-3-ethyl-2-pentylguanidine;hydroiodide is CCCCC/N=C(\NCC)NCCCCCCCN(C)C.I.
What is the InChIKey of 1-[7-(dimethylamino)heptyl]-3-ethyl-2-pentylguanidine;hydroiodide?
The InChIKey is DNBLHFJCKCSBJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H38N4.HI/c1-5-7-11-14-19-17(18-6-2)20-15-12-9-8-10-13-16-21(3)4;/h5-16H2,1-4H3,(H2,18,19,20);1H.
What are the key properties of 1-[7-(dimethylamino)heptyl]-3-ethyl-2-pentylguanidine;hydroiodide?
1-[7-(dimethylamino)heptyl]-3-ethyl-2-pentylguanidine;hydroiodide has a molecular weight of 426.43 g/mol, XLogP of 3.86, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(dimethylamino)heptyl]-3-ethyl-2-pentylguanidine;hydroiodide is sourced from PubChem (CID 111129406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).