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

C10H23N4+ — CID 24845566

IUPAC2-[4-(1-methylpyrrolidin-1-ium-1-yl)butyl]guanidine
SMILESC[N+]1(CCCCN=C(N)N)CCCC1
InChIInChI=1S/C10H23N4/c1-14(8-4-5-9-14)7-3-2-6-13-10(11)12/h2-9H2,1H3,(H4,11,12,13)/q+1
InChIKeyNKYLCNPLCADRKP-UHFFFAOYSA-N
MW199.32 g/mol
LogP0.28
Rot. Bonds5

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

2-[4-(1-methylpyrrolidin-1-ium-1-yl)butyl]guanidine (PubChem CID 24845566) has the molecular formula C10H23N4+ and a molecular weight of 199.32 g/mol. Its IUPAC name is 2-[4-(1-methylpyrrolidin-1-ium-1-yl)butyl]guanidine.

Molecular Properties

Compound Name2-[4-(1-methylpyrrolidin-1-ium-1-yl)butyl]guanidine
PubChem CID24845566
Molecular FormulaC10H23N4+
Molecular Weight199.32 g/mol
Exact Mass199.19
IUPAC Name2-[4-(1-methylpyrrolidin-1-ium-1-yl)butyl]guanidine
SMILESC[N+]1(CCCCN=C(N)N)CCCC1
InChIInChI=1S/C10H23N4/c1-14(8-4-5-9-14)7-3-2-6-13-10(11)12/h2-9H2,1H3,(H4,11,12,13)/q+1
InChIKeyNKYLCNPLCADRKP-UHFFFAOYSA-N
XLogP0.28
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.32
LogP ≤ 50.28
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-methylpiperidin-1-ium-1-yl)butyl]guanidine
CID 24842900
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-methyl-1-nonylpyrrolidin-1-ium
CID 66835403
9-(1-methylpyrrolidin-1-ium-1-yl)nonane-1-thiol
CID 118937449
1-butyl-1-methylpyrrolidin-1-ium iodide
CID 11076461
1-hexadecyl-1-methylazocan-1-ium bromide
CID 44612945
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
1,5-bis(1-methylpiperidin-1-ium-1-yl)pentan-1-ol
CID 66844222
1-heptyl-1-methylpyrrolidin-1-ium acetate
CID 171569618

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-methylpyrrolidin-1-ium-1-yl)butyl]guanidine?
The IUPAC name of 2-[4-(1-methylpyrrolidin-1-ium-1-yl)butyl]guanidine (CID 24845566) is 2-[4-(1-methylpyrrolidin-1-ium-1-yl)butyl]guanidine.
What is the SMILES notation for 2-[4-(1-methylpyrrolidin-1-ium-1-yl)butyl]guanidine?
The canonical SMILES for 2-[4-(1-methylpyrrolidin-1-ium-1-yl)butyl]guanidine is C[N+]1(CCCCN=C(N)N)CCCC1.
What is the InChIKey of 2-[4-(1-methylpyrrolidin-1-ium-1-yl)butyl]guanidine?
The InChIKey is NKYLCNPLCADRKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H23N4/c1-14(8-4-5-9-14)7-3-2-6-13-10(11)12/h2-9H2,1H3,(H4,11,12,13)/q+1.
What are the key properties of 2-[4-(1-methylpyrrolidin-1-ium-1-yl)butyl]guanidine?
2-[4-(1-methylpyrrolidin-1-ium-1-yl)butyl]guanidine has a molecular weight of 199.32 g/mol, XLogP of 0.28, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-methylpyrrolidin-1-ium-1-yl)butyl]guanidine is sourced from PubChem (CID 24845566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).