[(2S)-2-azaniumylbutyl]-dimethylazanium

C6H18N2+2 — CID 6998882

IUPAC[(2S)-2-azaniumylbutyl]-dimethylazanium
SMILESCC[C@H]([NH3+])C[NH+](C)C
InChIInChI=1S/C6H16N2/c1-4-6(7)5-8(2)3/h6H,4-5,7H2,1-3H3/p+2/t6-/m0/s1
InChIKeyAKRUIVSMWDCKNI-LURJTMIESA-P
MW118.22 g/mol
LogP-1.85
Rot. Bonds3

About [(2S)-2-azaniumylbutyl]-dimethylazanium

[(2S)-2-azaniumylbutyl]-dimethylazanium (PubChem CID 6998882) has the molecular formula C6H18N2+2 and a molecular weight of 118.22 g/mol. Its IUPAC name is [(2S)-2-azaniumylbutyl]-dimethylazanium.

Molecular Properties

Compound Name[(2S)-2-azaniumylbutyl]-dimethylazanium
PubChem CID6998882
Molecular FormulaC6H18N2+2
Molecular Weight118.22 g/mol
Exact Mass118.15
IUPAC Name[(2S)-2-azaniumylbutyl]-dimethylazanium
SMILESCC[C@H]([NH3+])C[NH+](C)C
InChIInChI=1S/C6H16N2/c1-4-6(7)5-8(2)3/h6H,4-5,7H2,1-3H3/p+2/t6-/m0/s1
InChIKeyAKRUIVSMWDCKNI-LURJTMIESA-P
XLogP-1.85
TPSA32.08 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.22
LogP ≤ 5-1.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

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Related Compounds

4-ethylhexyl(dimethyl)azanium
CID 171800943
[(3R)-nonan-3-yl]azanium
CID 140886283
decan-3-ylazanium chloride
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(3S)-3-azaniumylpentanoate
CID 25417383
dodecyl(dimethyl)azanium;pentacosan-13-ylazanium;dichloride
CID 142632996
[(2R)-1-(azepan-1-ium-1-yl)butan-2-yl]azanium
CID 7138352
12-hydroxydodecan-3-ylazanium bromide
CID 177225118
diazanium;1-hydroxypropylazanium;trihydroxide
CID 141052061
dimethyl(pentan-3-yl)azanium chloride
CID 172706957
(3-chloro-2-hydroxypropyl)-dimethylazanium chloride
CID 18936016
ethylazanium;trimethylazanium;diiodide
CID 172824099
3,6-diethyloctane
CID 526424

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-azaniumylbutyl]-dimethylazanium?
The IUPAC name of [(2S)-2-azaniumylbutyl]-dimethylazanium (CID 6998882) is [(2S)-2-azaniumylbutyl]-dimethylazanium.
What is the SMILES notation for [(2S)-2-azaniumylbutyl]-dimethylazanium?
The canonical SMILES for [(2S)-2-azaniumylbutyl]-dimethylazanium is CC[C@H]([NH3+])C[NH+](C)C.
What is the InChIKey of [(2S)-2-azaniumylbutyl]-dimethylazanium?
The InChIKey is AKRUIVSMWDCKNI-LURJTMIESA-P. The full InChI is InChI=1S/C6H16N2/c1-4-6(7)5-8(2)3/h6H,4-5,7H2,1-3H3/p+2/t6-/m0/s1.
What are the key properties of [(2S)-2-azaniumylbutyl]-dimethylazanium?
[(2S)-2-azaniumylbutyl]-dimethylazanium has a molecular weight of 118.22 g/mol, XLogP of -1.85, 3 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-azaniumylbutyl]-dimethylazanium is sourced from PubChem (CID 6998882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).