methyl-(2-pyridin-1-ium-2-ylethyl)-(pyridin-4-ylmethyl)azanium

C14H19N3+2 — CID 4083964

IUPACmethyl-(2-pyridin-1-ium-2-ylethyl)-(pyridin-4-ylmethyl)azanium
SMILESC[NH+](CCc1cccc[nH+]1)Cc1ccncc1
InChIInChI=1S/C14H17N3/c1-17(12-13-5-9-15-10-6-13)11-7-14-4-2-3-8-16-14/h2-6,8-10H,7,11-12H2,1H3/p+2
InChIKeyNLJQHZIGLMRRAM-UHFFFAOYSA-P
MW229.33 g/mol
LogP0.15
Rot. Bonds5

About methyl-(2-pyridin-1-ium-2-ylethyl)-(pyridin-4-ylmethyl)azanium

methyl-(2-pyridin-1-ium-2-ylethyl)-(pyridin-4-ylmethyl)azanium (PubChem CID 4083964) has the molecular formula C14H19N3+2 and a molecular weight of 229.33 g/mol. Its IUPAC name is methyl-(2-pyridin-1-ium-2-ylethyl)-(pyridin-4-ylmethyl)azanium.

Molecular Properties

Compound Namemethyl-(2-pyridin-1-ium-2-ylethyl)-(pyridin-4-ylmethyl)azanium
PubChem CID4083964
Molecular FormulaC14H19N3+2
Molecular Weight229.33 g/mol
Exact Mass229.16
IUPAC Namemethyl-(2-pyridin-1-ium-2-ylethyl)-(pyridin-4-ylmethyl)azanium
SMILESC[NH+](CCc1cccc[nH+]1)Cc1ccncc1
InChIInChI=1S/C14H17N3/c1-17(12-13-5-9-15-10-6-13)11-7-14-4-2-3-8-16-14/h2-6,8-10H,7,11-12H2,1H3/p+2
InChIKeyNLJQHZIGLMRRAM-UHFFFAOYSA-P
XLogP0.15
TPSA31.47 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.33
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of methyl-(2-pyridin-1-ium-2-ylethyl)-(pyridin-4-ylmethyl)azanium?
The IUPAC name of methyl-(2-pyridin-1-ium-2-ylethyl)-(pyridin-4-ylmethyl)azanium (CID 4083964) is methyl-(2-pyridin-1-ium-2-ylethyl)-(pyridin-4-ylmethyl)azanium.
What is the SMILES notation for methyl-(2-pyridin-1-ium-2-ylethyl)-(pyridin-4-ylmethyl)azanium?
The canonical SMILES for methyl-(2-pyridin-1-ium-2-ylethyl)-(pyridin-4-ylmethyl)azanium is C[NH+](CCc1cccc[nH+]1)Cc1ccncc1.
What is the InChIKey of methyl-(2-pyridin-1-ium-2-ylethyl)-(pyridin-4-ylmethyl)azanium?
The InChIKey is NLJQHZIGLMRRAM-UHFFFAOYSA-P. The full InChI is InChI=1S/C14H17N3/c1-17(12-13-5-9-15-10-6-13)11-7-14-4-2-3-8-16-14/h2-6,8-10H,7,11-12H2,1H3/p+2.
What are the key properties of methyl-(2-pyridin-1-ium-2-ylethyl)-(pyridin-4-ylmethyl)azanium?
methyl-(2-pyridin-1-ium-2-ylethyl)-(pyridin-4-ylmethyl)azanium has a molecular weight of 229.33 g/mol, XLogP of 0.15, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-(2-pyridin-1-ium-2-ylethyl)-(pyridin-4-ylmethyl)azanium is sourced from PubChem (CID 4083964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).