2-hexyl-1-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide

C15H33IN4 — CID 111059756

IUPAC2-hexyl-1-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
SMILESCCCCCC/N=C(\N)NCCCCN1CCCC1.I
InChIInChI=1S/C15H32N4.HI/c1-2-3-4-5-10-17-15(16)18-11-6-7-12-19-13-8-9-14-19;/h2-14H2,1H3,(H3,16,17,18);1H
InChIKeyYEQGUPHGUXQOFH-UHFFFAOYSA-N
MW396.36 g/mol
LogP2.96
Rot. Bonds10

About 2-hexyl-1-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide

2-hexyl-1-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide (PubChem CID 111059756) has the molecular formula C15H33IN4 and a molecular weight of 396.36 g/mol. Its IUPAC name is 2-hexyl-1-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-hexyl-1-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
PubChem CID111059756
Molecular FormulaC15H33IN4
Molecular Weight396.36 g/mol
Exact Mass396.17
IUPAC Name2-hexyl-1-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
SMILESCCCCCC/N=C(\N)NCCCCN1CCCC1.I
InChIInChI=1S/C15H32N4.HI/c1-2-3-4-5-10-17-15(16)18-11-6-7-12-19-13-8-9-14-19;/h2-14H2,1H3,(H3,16,17,18);1H
InChIKeyYEQGUPHGUXQOFH-UHFFFAOYSA-N
XLogP2.96
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.36
LogP ≤ 52.96
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-(5-piperidin-1-ylpentyl)guanidine;hydroiodide
CID 111809695
1-butyl-2-(5-pyrrolidin-1-ylpentyl)guanidine
CID 22500452
1-[2-(azepan-1-yl)ethyl]-2-hexylguanidine
CID 111057000
1-[4-[(N'-octylcarbamimidoyl)amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 111060520
1-butyl-2-[4-(3-methylpiperidin-1-yl)butyl]guanidine
CID 111060231
1-(4-morpholin-4-ylbutyl)-2-propylguanidine;hydroiodide
CID 111059844
1-ethyl-2-(3-pyrrolidin-1-ylpropyl)guanidine
CID 62991555
2-(3-hydroxypropyl)-1-octylguanidine;hydroiodide
CID 111023661
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-hexylguanidine;hydroiodide
CID 111057599
2-[4-(4-benzylpiperazin-1-yl)butyl]-1-butylguanidine;hydroiodide
CID 111066778
2-(2-methylprop-2-enyl)-1-(5-piperidin-1-ylpentyl)guanidine
CID 111809668
1-butyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine
CID 111057070

Frequently Asked Questions

What is the IUPAC name of 2-hexyl-1-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide?
The IUPAC name of 2-hexyl-1-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide (CID 111059756) is 2-hexyl-1-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 2-hexyl-1-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide?
The canonical SMILES for 2-hexyl-1-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide is CCCCCC/N=C(\N)NCCCCN1CCCC1.I.
What is the InChIKey of 2-hexyl-1-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide?
The InChIKey is YEQGUPHGUXQOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32N4.HI/c1-2-3-4-5-10-17-15(16)18-11-6-7-12-19-13-8-9-14-19;/h2-14H2,1H3,(H3,16,17,18);1H.
What are the key properties of 2-hexyl-1-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide?
2-hexyl-1-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide has a molecular weight of 396.36 g/mol, XLogP of 2.96, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-1-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 111059756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).