(2S)-1-(3-butylimidazol-1-ium-1-yl)-N,4-dimethylpentan-2-amine chloride

C14H28ClN3 — CID 24805556

IUPAC(2S)-1-(3-butylimidazol-1-ium-1-yl)-N,4-dimethylpentan-2-amine chloride
SMILESCCCCn1cc[n+](C[C@H](CC(C)C)NC)c1.[Cl-]
InChIInChI=1S/C14H28N3.ClH/c1-5-6-7-16-8-9-17(12-16)11-14(15-4)10-13(2)3;/h8-9,12-15H,5-7,10-11H2,1-4H3;1H/q+1;/p-1/t14-;/m0./s1
InChIKeyNKRICHPJFFHMDS-UQKRIMTDSA-M
MW273.85 g/mol
LogP-0.79
Rot. Bonds8

About (2S)-1-(3-butylimidazol-1-ium-1-yl)-N,4-dimethylpentan-2-amine chloride

(2S)-1-(3-butylimidazol-1-ium-1-yl)-N,4-dimethylpentan-2-amine chloride (PubChem CID 24805556) has the molecular formula C14H28ClN3 and a molecular weight of 273.85 g/mol. Its IUPAC name is (2S)-1-(3-butylimidazol-1-ium-1-yl)-N,4-dimethylpentan-2-amine chloride.

Molecular Properties

Compound Name(2S)-1-(3-butylimidazol-1-ium-1-yl)-N,4-dimethylpentan-2-amine chloride
PubChem CID24805556
Molecular FormulaC14H28ClN3
Molecular Weight273.85 g/mol
Exact Mass273.20
IUPAC Name(2S)-1-(3-butylimidazol-1-ium-1-yl)-N,4-dimethylpentan-2-amine chloride
SMILESCCCCn1cc[n+](C[C@H](CC(C)C)NC)c1.[Cl-]
InChIInChI=1S/C14H28N3.ClH/c1-5-6-7-16-8-9-17(12-16)11-14(15-4)10-13(2)3;/h8-9,12-15H,5-7,10-11H2,1-4H3;1H/q+1;/p-1/t14-;/m0./s1
InChIKeyNKRICHPJFFHMDS-UQKRIMTDSA-M
XLogP-0.79
TPSA20.84 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.85
LogP ≤ 5-0.79
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,3-dimethylbutan-2-amine
CID 24806349
(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
1-butyl-3-propylimidazol-3-ium bromide
CID 16720567
1-dodecyl-3-(11-methyldodecyl)imidazol-1-ium
CID 87808430
1-(6-methylheptyl)-3-pentadecylimidazol-1-ium
CID 87806501
1-(17-methyloctadecyl)-3-tridecylimidazol-3-ium
CID 87805306
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
N-[(2S)-1-(3-butylimidazol-1-ium-1-yl)-3-methylbutan-2-yl]-N-methylsulfamate
CID 24805954
1-butyl-3-octylimidazol-3-ium iodide
CID 141228850
1-butyl-3-octylimidazol-3-ium bromide
CID 138617343

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3-butylimidazol-1-ium-1-yl)-N,4-dimethylpentan-2-amine chloride?
The IUPAC name of (2S)-1-(3-butylimidazol-1-ium-1-yl)-N,4-dimethylpentan-2-amine chloride (CID 24805556) is (2S)-1-(3-butylimidazol-1-ium-1-yl)-N,4-dimethylpentan-2-amine chloride.
What is the SMILES notation for (2S)-1-(3-butylimidazol-1-ium-1-yl)-N,4-dimethylpentan-2-amine chloride?
The canonical SMILES for (2S)-1-(3-butylimidazol-1-ium-1-yl)-N,4-dimethylpentan-2-amine chloride is CCCCn1cc[n+](C[C@H](CC(C)C)NC)c1.[Cl-].
What is the InChIKey of (2S)-1-(3-butylimidazol-1-ium-1-yl)-N,4-dimethylpentan-2-amine chloride?
The InChIKey is NKRICHPJFFHMDS-UQKRIMTDSA-M. The full InChI is InChI=1S/C14H28N3.ClH/c1-5-6-7-16-8-9-17(12-16)11-14(15-4)10-13(2)3;/h8-9,12-15H,5-7,10-11H2,1-4H3;1H/q+1;/p-1/t14-;/m0./s1.
What are the key properties of (2S)-1-(3-butylimidazol-1-ium-1-yl)-N,4-dimethylpentan-2-amine chloride?
(2S)-1-(3-butylimidazol-1-ium-1-yl)-N,4-dimethylpentan-2-amine chloride has a molecular weight of 273.85 g/mol, XLogP of -0.79, 8 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,4-dimethylpentan-2-amine chloride is sourced from PubChem (CID 24805556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).