4-azaniumylbutyl-methyl-(2-pyridin-4-ylethyl)azanium

C12H23N3+2 — CID 7138427

IUPAC4-azaniumylbutyl-methyl-(2-pyridin-4-ylethyl)azanium
SMILESC[NH+](CCCC[NH3+])CCc1ccncc1
InChIInChI=1S/C12H21N3/c1-15(10-3-2-7-13)11-6-12-4-8-14-9-5-12/h4-5,8-9H,2-3,6-7,10-11,13H2,1H3/p+2
InChIKeyMPTCHBHGNMUYME-UHFFFAOYSA-P
MW209.34 g/mol
LogP-0.84
Rot. Bonds7

About 4-azaniumylbutyl-methyl-(2-pyridin-4-ylethyl)azanium

4-azaniumylbutyl-methyl-(2-pyridin-4-ylethyl)azanium (PubChem CID 7138427) has the molecular formula C12H23N3+2 and a molecular weight of 209.34 g/mol. Its IUPAC name is 4-azaniumylbutyl-methyl-(2-pyridin-4-ylethyl)azanium.

Molecular Properties

Compound Name4-azaniumylbutyl-methyl-(2-pyridin-4-ylethyl)azanium
PubChem CID7138427
Molecular FormulaC12H23N3+2
Molecular Weight209.34 g/mol
Exact Mass209.19
IUPAC Name4-azaniumylbutyl-methyl-(2-pyridin-4-ylethyl)azanium
SMILESC[NH+](CCCC[NH3+])CCc1ccncc1
InChIInChI=1S/C12H21N3/c1-15(10-3-2-7-13)11-6-12-4-8-14-9-5-12/h4-5,8-9H,2-3,6-7,10-11,13H2,1H3/p+2
InChIKeyMPTCHBHGNMUYME-UHFFFAOYSA-P
XLogP-0.84
TPSA44.97 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.34
LogP ≤ 5-0.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-pyridin-4-ylbutylazanium chloride
CID 23273592
5-pyridin-4-ylpentylazanium chloride
CID 23273749
4-(2-pyridin-4-ylethyl)pyridine;4-(3-pyridin-4-ylpropyl)pyridine
CID 161134187
4-(2-pyridin-4-ylethyl)pyridine;dihydrochloride
CID 131859960
4-(2-pyridin-4-ylethyl)pyridine;hydrochloride
CID 18530302
4-(8-pyridin-4-yloct-4-enyl)pyridine
CID 67224624
methyl-(2-pyridin-1-ium-2-ylethyl)-(pyridin-4-ylmethyl)azanium
CID 4083964
pyridin-4-ylmethylazanium
CID 3822501
2-pyridin-4-ylethylarsane
CID 173253111
4-hex-3-enylpyridine
CID 139722961
4-pyridin-4-ylbutan-2-amine;hydrobromide
CID 122657673
trimethyl(2-pyridin-4-ylethyl)germane;hydrochloride
CID 3063301

Frequently Asked Questions

What is the IUPAC name of 4-azaniumylbutyl-methyl-(2-pyridin-4-ylethyl)azanium?
The IUPAC name of 4-azaniumylbutyl-methyl-(2-pyridin-4-ylethyl)azanium (CID 7138427) is 4-azaniumylbutyl-methyl-(2-pyridin-4-ylethyl)azanium.
What is the SMILES notation for 4-azaniumylbutyl-methyl-(2-pyridin-4-ylethyl)azanium?
The canonical SMILES for 4-azaniumylbutyl-methyl-(2-pyridin-4-ylethyl)azanium is C[NH+](CCCC[NH3+])CCc1ccncc1.
What is the InChIKey of 4-azaniumylbutyl-methyl-(2-pyridin-4-ylethyl)azanium?
The InChIKey is MPTCHBHGNMUYME-UHFFFAOYSA-P. The full InChI is InChI=1S/C12H21N3/c1-15(10-3-2-7-13)11-6-12-4-8-14-9-5-12/h4-5,8-9H,2-3,6-7,10-11,13H2,1H3/p+2.
What are the key properties of 4-azaniumylbutyl-methyl-(2-pyridin-4-ylethyl)azanium?
4-azaniumylbutyl-methyl-(2-pyridin-4-ylethyl)azanium has a molecular weight of 209.34 g/mol, XLogP of -0.84, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azaniumylbutyl-methyl-(2-pyridin-4-ylethyl)azanium is sourced from PubChem (CID 7138427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).