2-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]guanidine;iodide;hydroiodide

C9H22I2N4 — CID 24842901

IUPAC2-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]guanidine;iodide;hydroiodide
SMILESC[N+]1(CCN=C(N)N)CCCCC1.I.[I-]
InChIInChI=1S/C9H21N4.2HI/c1-13(6-3-2-4-7-13)8-5-12-9(10)11;;/h2-8H2,1H3,(H4,10,11,12);2*1H/q+1;;/p-1
InChIKeyTYHJIUIFMDATBA-UHFFFAOYSA-M
MW440.11 g/mol
LogP-2.49
Rot. Bonds3

About 2-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]guanidine;iodide;hydroiodide

2-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]guanidine;iodide;hydroiodide (PubChem CID 24842901) has the molecular formula C9H22I2N4 and a molecular weight of 440.11 g/mol. Its IUPAC name is 2-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]guanidine;iodide;hydroiodide.

Molecular Properties

Compound Name2-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]guanidine;iodide;hydroiodide
PubChem CID24842901
Molecular FormulaC9H22I2N4
Molecular Weight440.11 g/mol
Exact Mass439.99
IUPAC Name2-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]guanidine;iodide;hydroiodide
SMILESC[N+]1(CCN=C(N)N)CCCCC1.I.[I-]
InChIInChI=1S/C9H21N4.2HI/c1-13(6-3-2-4-7-13)8-5-12-9(10)11;;/h2-8H2,1H3,(H4,10,11,12);2*1H/q+1;;/p-1
InChIKeyTYHJIUIFMDATBA-UHFFFAOYSA-M
XLogP-2.49
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.11
LogP ≤ 5-2.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]guanidine;iodide;hydroiodide?
The IUPAC name of 2-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]guanidine;iodide;hydroiodide (CID 24842901) is 2-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]guanidine;iodide;hydroiodide.
What is the SMILES notation for 2-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]guanidine;iodide;hydroiodide?
The canonical SMILES for 2-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]guanidine;iodide;hydroiodide is C[N+]1(CCN=C(N)N)CCCCC1.I.[I-].
What is the InChIKey of 2-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]guanidine;iodide;hydroiodide?
The InChIKey is TYHJIUIFMDATBA-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H21N4.2HI/c1-13(6-3-2-4-7-13)8-5-12-9(10)11;;/h2-8H2,1H3,(H4,10,11,12);2*1H/q+1;;/p-1.
What are the key properties of 2-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]guanidine;iodide;hydroiodide?
2-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]guanidine;iodide;hydroiodide has a molecular weight of 440.11 g/mol, XLogP of -2.49, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]guanidine;iodide;hydroiodide is sourced from PubChem (CID 24842901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).