2-[3-(1-methylpyrrolidin-1-ium-1-yl)propyl]guanidine

C9H21N4+ — CID 24845570

IUPAC2-[3-(1-methylpyrrolidin-1-ium-1-yl)propyl]guanidine
SMILESC[N+]1(CCCN=C(N)N)CCCC1
InChIInChI=1S/C9H21N4/c1-13(6-2-3-7-13)8-4-5-12-9(10)11/h2-8H2,1H3,(H4,10,11,12)/q+1
InChIKeySVYYPUHOVROWDZ-UHFFFAOYSA-N
MW185.29 g/mol
LogP-0.11
Rot. Bonds4

About 2-[3-(1-methylpyrrolidin-1-ium-1-yl)propyl]guanidine

2-[3-(1-methylpyrrolidin-1-ium-1-yl)propyl]guanidine (PubChem CID 24845570) has the molecular formula C9H21N4+ and a molecular weight of 185.29 g/mol. Its IUPAC name is 2-[3-(1-methylpyrrolidin-1-ium-1-yl)propyl]guanidine.

Molecular Properties

Compound Name2-[3-(1-methylpyrrolidin-1-ium-1-yl)propyl]guanidine
PubChem CID24845570
Molecular FormulaC9H21N4+
Molecular Weight185.29 g/mol
Exact Mass185.18
IUPAC Name2-[3-(1-methylpyrrolidin-1-ium-1-yl)propyl]guanidine
SMILESC[N+]1(CCCN=C(N)N)CCCC1
InChIInChI=1S/C9H21N4/c1-13(6-2-3-7-13)8-4-5-12-9(10)11/h2-8H2,1H3,(H4,10,11,12)/q+1
InChIKeySVYYPUHOVROWDZ-UHFFFAOYSA-N
XLogP-0.11
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.29
LogP ≤ 5-0.11
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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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-methylpyrrolidin-1-ium-1-yl)propyl]guanidine?
The IUPAC name of 2-[3-(1-methylpyrrolidin-1-ium-1-yl)propyl]guanidine (CID 24845570) is 2-[3-(1-methylpyrrolidin-1-ium-1-yl)propyl]guanidine.
What is the SMILES notation for 2-[3-(1-methylpyrrolidin-1-ium-1-yl)propyl]guanidine?
The canonical SMILES for 2-[3-(1-methylpyrrolidin-1-ium-1-yl)propyl]guanidine is C[N+]1(CCCN=C(N)N)CCCC1.
What is the InChIKey of 2-[3-(1-methylpyrrolidin-1-ium-1-yl)propyl]guanidine?
The InChIKey is SVYYPUHOVROWDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21N4/c1-13(6-2-3-7-13)8-4-5-12-9(10)11/h2-8H2,1H3,(H4,10,11,12)/q+1.
What are the key properties of 2-[3-(1-methylpyrrolidin-1-ium-1-yl)propyl]guanidine?
2-[3-(1-methylpyrrolidin-1-ium-1-yl)propyl]guanidine has a molecular weight of 185.29 g/mol, XLogP of -0.11, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-methylpyrrolidin-1-ium-1-yl)propyl]guanidine is sourced from PubChem (CID 24845570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).