1-octyl-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide

C17H37IN4 — CID 111081760

IUPAC1-octyl-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
SMILESCCCCCCCCN/C(N)=N/CC1CCN(CCC)C1.I
InChIInChI=1S/C17H36N4.HI/c1-3-5-6-7-8-9-11-19-17(18)20-14-16-10-13-21(15-16)12-4-2;/h16H,3-15H2,1-2H3,(H3,18,19,20);1H
InChIKeyGWFGSIVTMMOFBK-UHFFFAOYSA-N
MW424.42 g/mol
LogP3.60
Rot. Bonds11

About 1-octyl-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide

1-octyl-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111081760) has the molecular formula C17H37IN4 and a molecular weight of 424.42 g/mol. Its IUPAC name is 1-octyl-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-octyl-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
PubChem CID111081760
Molecular FormulaC17H37IN4
Molecular Weight424.42 g/mol
Exact Mass424.21
IUPAC Name1-octyl-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
SMILESCCCCCCCCN/C(N)=N/CC1CCN(CCC)C1.I
InChIInChI=1S/C17H36N4.HI/c1-3-5-6-7-8-9-11-19-17(18)20-14-16-10-13-21(15-16)12-4-2;/h16H,3-15H2,1-2H3,(H3,18,19,20);1H
InChIKeyGWFGSIVTMMOFBK-UHFFFAOYSA-N
XLogP3.60
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.42
LogP ≤ 53.60
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-hexyl-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111081768
1-octyl-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine
CID 111081761
2-[(1-methylpiperidin-3-yl)methyl]-1-octylguanidine;hydroiodide
CID 111802035
1-tert-butyl-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111081762
1-propyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 110912181
1-hexyl-2-methyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111161818
1-ethyl-3-hexyl-2-[(1-propylpiperidin-4-yl)methyl]guanidine
CID 111160757
2-(cyclopropylmethyl)-1-heptylguanidine;methanesulfonic acid
CID 24879509
2-[(1,1-dioxothian-4-yl)methyl]-1-octylguanidine;hydroiodide
CID 109468034
2-[(1-ethylpyrrolidin-3-yl)methyl]-1-(3-methylbutyl)guanidine
CID 111065504
2-(cyclobutylmethyl)-1-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111077544
1-(1-methoxypropan-2-yl)-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111081836

Frequently Asked Questions

What is the IUPAC name of 1-octyl-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-octyl-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide (CID 111081760) is 1-octyl-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-octyl-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-octyl-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide is CCCCCCCCN/C(N)=N/CC1CCN(CCC)C1.I.
What is the InChIKey of 1-octyl-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is GWFGSIVTMMOFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36N4.HI/c1-3-5-6-7-8-9-11-19-17(18)20-14-16-10-13-21(15-16)12-4-2;/h16H,3-15H2,1-2H3,(H3,18,19,20);1H.
What are the key properties of 1-octyl-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
1-octyl-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 424.42 g/mol, XLogP of 3.60, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octyl-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111081760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).