2-[4-(1-methylpiperidin-1-ium-1-yl)butyl]guanidine

C11H25N4+ — CID 24842900

IUPAC2-[4-(1-methylpiperidin-1-ium-1-yl)butyl]guanidine
SMILESC[N+]1(CCCCN=C(N)N)CCCCC1
InChIInChI=1S/C11H25N4/c1-15(8-4-2-5-9-15)10-6-3-7-14-11(12)13/h2-10H2,1H3,(H4,12,13,14)/q+1
InChIKeyLIXAAIFIZWGSBJ-UHFFFAOYSA-N
MW213.35 g/mol
LogP0.67
Rot. Bonds5

About 2-[4-(1-methylpiperidin-1-ium-1-yl)butyl]guanidine

2-[4-(1-methylpiperidin-1-ium-1-yl)butyl]guanidine (PubChem CID 24842900) has the molecular formula C11H25N4+ and a molecular weight of 213.35 g/mol. Its IUPAC name is 2-[4-(1-methylpiperidin-1-ium-1-yl)butyl]guanidine.

Molecular Properties

Compound Name2-[4-(1-methylpiperidin-1-ium-1-yl)butyl]guanidine
PubChem CID24842900
Molecular FormulaC11H25N4+
Molecular Weight213.35 g/mol
Exact Mass213.21
IUPAC Name2-[4-(1-methylpiperidin-1-ium-1-yl)butyl]guanidine
SMILESC[N+]1(CCCCN=C(N)N)CCCCC1
InChIInChI=1S/C11H25N4/c1-15(8-4-2-5-9-15)10-6-3-7-14-11(12)13/h2-10H2,1H3,(H4,12,13,14)/q+1
InChIKeyLIXAAIFIZWGSBJ-UHFFFAOYSA-N
XLogP0.67
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.35
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-(1-methylpyrrolidin-1-ium-1-yl)butyl]guanidine
CID 24845566
2-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]guanidine
CID 24842902
1-methyl-1-[5-(1-methylpyrrolidin-1-ium-1-yl)pentyl]pyrrolidin-1-ium bromide
CID 156595016
1-hexadecyl-1-methylazocan-1-ium bromide
CID 44612945
1-methyl-1-nonylpyrrolidin-1-ium
CID 66835403
9-(1-methylpyrrolidin-1-ium-1-yl)nonane-1-thiol
CID 118937449
1-methyl-1-[6-[4-[6-(1-methylpiperidin-1-ium-1-yl)hexyl]phenyl]hexyl]piperidin-1-ium dibromide
CID 19907440
1,5-bis(1-methylpiperidin-1-ium-1-yl)pentan-1-ol
CID 66844222
1-butyl-1-methylpyrrolidin-1-ium iodide
CID 11076461
2-(4-aminobutyl)guanidine
CID 22560045
2-(1-methylpyrrolidin-1-ium-1-yl)ethanol
CID 3031616
potassium 10-(1-methylpyrrolidin-1-ium-1-yl)decanoate
CID 171431775

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-methylpiperidin-1-ium-1-yl)butyl]guanidine?
The IUPAC name of 2-[4-(1-methylpiperidin-1-ium-1-yl)butyl]guanidine (CID 24842900) is 2-[4-(1-methylpiperidin-1-ium-1-yl)butyl]guanidine.
What is the SMILES notation for 2-[4-(1-methylpiperidin-1-ium-1-yl)butyl]guanidine?
The canonical SMILES for 2-[4-(1-methylpiperidin-1-ium-1-yl)butyl]guanidine is C[N+]1(CCCCN=C(N)N)CCCCC1.
What is the InChIKey of 2-[4-(1-methylpiperidin-1-ium-1-yl)butyl]guanidine?
The InChIKey is LIXAAIFIZWGSBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H25N4/c1-15(8-4-2-5-9-15)10-6-3-7-14-11(12)13/h2-10H2,1H3,(H4,12,13,14)/q+1.
What are the key properties of 2-[4-(1-methylpiperidin-1-ium-1-yl)butyl]guanidine?
2-[4-(1-methylpiperidin-1-ium-1-yl)butyl]guanidine has a molecular weight of 213.35 g/mol, XLogP of 0.67, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-methylpiperidin-1-ium-1-yl)butyl]guanidine is sourced from PubChem (CID 24842900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).