(2S)-1-(3-butylimidazol-1-ium-1-yl)-N,3-dimethylbutan-2-amine

C13H26N3+ — CID 24806349

IUPAC(2S)-1-(3-butylimidazol-1-ium-1-yl)-N,3-dimethylbutan-2-amine
SMILESCCCCn1cc[n+](C[C@@H](NC)C(C)C)c1
InChIInChI=1S/C13H26N3/c1-5-6-7-15-8-9-16(11-15)10-13(14-4)12(2)3/h8-9,11-14H,5-7,10H2,1-4H3/q+1/t13-/m1/s1
InChIKeyRIUHFRMYEKABAS-CYBMUJFWSA-N
MW224.37 g/mol
LogP1.82
Rot. Bonds7

About (2S)-1-(3-butylimidazol-1-ium-1-yl)-N,3-dimethylbutan-2-amine

(2S)-1-(3-butylimidazol-1-ium-1-yl)-N,3-dimethylbutan-2-amine (PubChem CID 24806349) has the molecular formula C13H26N3+ and a molecular weight of 224.37 g/mol. Its IUPAC name is (2S)-1-(3-butylimidazol-1-ium-1-yl)-N,3-dimethylbutan-2-amine.

Molecular Properties

Compound Name(2S)-1-(3-butylimidazol-1-ium-1-yl)-N,3-dimethylbutan-2-amine
PubChem CID24806349
Molecular FormulaC13H26N3+
Molecular Weight224.37 g/mol
Exact Mass224.21
IUPAC Name(2S)-1-(3-butylimidazol-1-ium-1-yl)-N,3-dimethylbutan-2-amine
SMILESCCCCn1cc[n+](C[C@@H](NC)C(C)C)c1
InChIInChI=1S/C13H26N3/c1-5-6-7-15-8-9-16(11-15)10-13(14-4)12(2)3/h8-9,11-14H,5-7,10H2,1-4H3/q+1/t13-/m1/s1
InChIKeyRIUHFRMYEKABAS-CYBMUJFWSA-N
XLogP1.82
TPSA20.84 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.37
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-(3-butylimidazol-1-ium-1-yl)-N,4-dimethylpentan-2-amine chloride
CID 24805556
(2R)-3-(3-butylimidazol-1-ium-1-yl)-2-methylpropan-1-ol
CID 102500745
(2S)-1-(3-butylimidazol-1-ium-1-yl)propan-2-ol;hydrogen sulfate
CID 24805553
N-[(2S)-1-(3-butylimidazol-1-ium-1-yl)-3-methylbutan-2-yl]-N-methylsulfamate
CID 24805954
1-butyl-3-propylimidazol-3-ium bromide
CID 16720567
1-butyl-3-[1-(3-butylimidazol-1-ium-1-yl)propan-2-yl]imidazol-1-ium diiodide
CID 87273225
1-butyl-3-nonadecylimidazol-3-ium
CID 87809769
1-(4-bromobutyl)-3-butylimidazol-1-ium
CID 172818708
1-butyl-3-octylimidazol-3-ium iodide
CID 141228850
1-butyl-3-octylimidazol-3-ium bromide
CID 138617343
1-(17-methyloctadecyl)-3-tridecylimidazol-3-ium
CID 87805306
1-(6-methylheptyl)-3-pentadecylimidazol-1-ium
CID 87806501

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3-butylimidazol-1-ium-1-yl)-N,3-dimethylbutan-2-amine?
The IUPAC name of (2S)-1-(3-butylimidazol-1-ium-1-yl)-N,3-dimethylbutan-2-amine (CID 24806349) is (2S)-1-(3-butylimidazol-1-ium-1-yl)-N,3-dimethylbutan-2-amine.
What is the SMILES notation for (2S)-1-(3-butylimidazol-1-ium-1-yl)-N,3-dimethylbutan-2-amine?
The canonical SMILES for (2S)-1-(3-butylimidazol-1-ium-1-yl)-N,3-dimethylbutan-2-amine is CCCCn1cc[n+](C[C@@H](NC)C(C)C)c1.
What is the InChIKey of (2S)-1-(3-butylimidazol-1-ium-1-yl)-N,3-dimethylbutan-2-amine?
The InChIKey is RIUHFRMYEKABAS-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H26N3/c1-5-6-7-15-8-9-16(11-15)10-13(14-4)12(2)3/h8-9,11-14H,5-7,10H2,1-4H3/q+1/t13-/m1/s1.
What are the key properties of (2S)-1-(3-butylimidazol-1-ium-1-yl)-N,3-dimethylbutan-2-amine?
(2S)-1-(3-butylimidazol-1-ium-1-yl)-N,3-dimethylbutan-2-amine has a molecular weight of 224.37 g/mol, XLogP of 1.82, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3-butylimidazol-1-ium-1-yl)-N,3-dimethylbutan-2-amine is sourced from PubChem (CID 24806349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).