3-(3-tert-butylimidazol-1-ium-1-yl)-N,N-dimethylpropan-1-amine

C12H24N3+ — CID 101460786

IUPAC3-(3-tert-butylimidazol-1-ium-1-yl)-N,N-dimethylpropan-1-amine
SMILESCN(C)CCC[n+]1ccn(C(C)(C)C)c1
InChIInChI=1S/C12H24N3/c1-12(2,3)15-10-9-14(11-15)8-6-7-13(4)5/h9-11H,6-8H2,1-5H3/q+1
InChIKeyCMCDJIKLBJSHSJ-UHFFFAOYSA-N
MW210.34 g/mol
LogP1.48
Rot. Bonds4

About 3-(3-tert-butylimidazol-1-ium-1-yl)-N,N-dimethylpropan-1-amine

3-(3-tert-butylimidazol-1-ium-1-yl)-N,N-dimethylpropan-1-amine (PubChem CID 101460786) has the molecular formula C12H24N3+ and a molecular weight of 210.34 g/mol. Its IUPAC name is 3-(3-tert-butylimidazol-1-ium-1-yl)-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-(3-tert-butylimidazol-1-ium-1-yl)-N,N-dimethylpropan-1-amine
PubChem CID101460786
Molecular FormulaC12H24N3+
Molecular Weight210.34 g/mol
Exact Mass210.20
IUPAC Name3-(3-tert-butylimidazol-1-ium-1-yl)-N,N-dimethylpropan-1-amine
SMILESCN(C)CCC[n+]1ccn(C(C)(C)C)c1
InChIInChI=1S/C12H24N3/c1-12(2,3)15-10-9-14(11-15)8-6-7-13(4)5/h9-11H,6-8H2,1-5H3/q+1
InChIKeyCMCDJIKLBJSHSJ-UHFFFAOYSA-N
XLogP1.48
TPSA12.05 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.34
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-tert-butyl-3-(9,9-dimethyldecyl)imidazol-3-ium
CID 142459296
3-[3-[3-(dimethylamino)propyl]imidazol-3-ium-1-yl]-N,N-dimethylpropan-1-amine
CID 170168729
6-[3-(2-aminopropan-2-yl)imidazol-1-ium-1-yl]-2-methylhexan-2-amine
CID 123686019
[2-ethyl-2-(3-hexylimidazol-3-ium-1-yl)butyl]phosphonic acid
CID 88850238
1-tert-butyl-3-[(4-methoxyphenyl)methyl]imidazol-3-ium
CID 101396789
1-ethyl-3-(2,4,4-trimethylpentan-2-yl)imidazol-1-ium
CID 149387025
1-ethyl-3-undecylimidazol-3-ium
CID 87807837
(4R)-2-tert-butyl-4-[(3-tert-butylimidazol-1-ium-1-yl)methyl]-4,5-dihydro-1,3-oxazole
CID 102385799
1-butyl-3-nonadecylimidazol-3-ium
CID 87809769
1-icosyl-3-nonadecylimidazol-3-ium
CID 146315901
1-pentyl-3-tridecylimidazol-1-ium
CID 87806959
1-tetradecyl-3-[6-(3-tetradecylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium
CID 102416106

Frequently Asked Questions

What is the IUPAC name of 3-(3-tert-butylimidazol-1-ium-1-yl)-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-(3-tert-butylimidazol-1-ium-1-yl)-N,N-dimethylpropan-1-amine (CID 101460786) is 3-(3-tert-butylimidazol-1-ium-1-yl)-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-(3-tert-butylimidazol-1-ium-1-yl)-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-(3-tert-butylimidazol-1-ium-1-yl)-N,N-dimethylpropan-1-amine is CN(C)CCC[n+]1ccn(C(C)(C)C)c1.
What is the InChIKey of 3-(3-tert-butylimidazol-1-ium-1-yl)-N,N-dimethylpropan-1-amine?
The InChIKey is CMCDJIKLBJSHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N3/c1-12(2,3)15-10-9-14(11-15)8-6-7-13(4)5/h9-11H,6-8H2,1-5H3/q+1.
What are the key properties of 3-(3-tert-butylimidazol-1-ium-1-yl)-N,N-dimethylpropan-1-amine?
3-(3-tert-butylimidazol-1-ium-1-yl)-N,N-dimethylpropan-1-amine has a molecular weight of 210.34 g/mol, XLogP of 1.48, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-tert-butylimidazol-1-ium-1-yl)-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 101460786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).