6-[3-(2-aminopropan-2-yl)imidazol-1-ium-1-yl]-2-methylhexan-2-amine

C13H27N4+ — CID 123686019

IUPAC6-[3-(2-aminopropan-2-yl)imidazol-1-ium-1-yl]-2-methylhexan-2-amine
SMILESCC(C)(N)CCCC[n+]1ccn(C(C)(C)N)c1
InChIInChI=1S/C13H27N4/c1-12(2,14)7-5-6-8-16-9-10-17(11-16)13(3,4)15/h9-11H,5-8,14-15H2,1-4H3/q+1
InChIKeyVYGCXZXSYSCCHT-UHFFFAOYSA-N
MW239.39 g/mol
LogP1.33
Rot. Bonds6

About 6-[3-(2-aminopropan-2-yl)imidazol-1-ium-1-yl]-2-methylhexan-2-amine

6-[3-(2-aminopropan-2-yl)imidazol-1-ium-1-yl]-2-methylhexan-2-amine (PubChem CID 123686019) has the molecular formula C13H27N4+ and a molecular weight of 239.39 g/mol. Its IUPAC name is 6-[3-(2-aminopropan-2-yl)imidazol-1-ium-1-yl]-2-methylhexan-2-amine.

Molecular Properties

Compound Name6-[3-(2-aminopropan-2-yl)imidazol-1-ium-1-yl]-2-methylhexan-2-amine
PubChem CID123686019
Molecular FormulaC13H27N4+
Molecular Weight239.39 g/mol
Exact Mass239.22
IUPAC Name6-[3-(2-aminopropan-2-yl)imidazol-1-ium-1-yl]-2-methylhexan-2-amine
SMILESCC(C)(N)CCCC[n+]1ccn(C(C)(C)N)c1
InChIInChI=1S/C13H27N4/c1-12(2,14)7-5-6-8-16-9-10-17(11-16)13(3,4)15/h9-11H,5-8,14-15H2,1-4H3/q+1
InChIKeyVYGCXZXSYSCCHT-UHFFFAOYSA-N
XLogP1.33
TPSA60.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.39
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-[3-(2-aminopropan-2-yl)imidazol-1-ium-1-yl]-2-methylhexan-2-amine with MolForge

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Related Compounds

1-tert-butyl-3-(9,9-dimethyldecyl)imidazol-3-ium
CID 142459296
3-(3-tert-butylimidazol-1-ium-1-yl)-N,N-dimethylpropan-1-amine
CID 101460786
[3-ethyl-3-(3-hexylimidazol-3-ium-1-yl)pentyl]phosphonic acid
CID 88850153
[2-ethyl-2-(3-hexylimidazol-3-ium-1-yl)butyl]phosphonic acid
CID 88850238
1-ethyl-3-nonadecylimidazol-3-ium
CID 87810884
1-ethyl-3-undecylimidazol-3-ium
CID 87807837
1-tetradecyl-3-[6-(3-tetradecylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium
CID 102416106
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-hexadecyl-3-tridecylimidazol-3-ium
CID 87897288
1-dodecyl-3-undecylimidazol-3-ium
CID 87811099

Frequently Asked Questions

What is the IUPAC name of 6-[3-(2-aminopropan-2-yl)imidazol-1-ium-1-yl]-2-methylhexan-2-amine?
The IUPAC name of 6-[3-(2-aminopropan-2-yl)imidazol-1-ium-1-yl]-2-methylhexan-2-amine (CID 123686019) is 6-[3-(2-aminopropan-2-yl)imidazol-1-ium-1-yl]-2-methylhexan-2-amine.
What is the SMILES notation for 6-[3-(2-aminopropan-2-yl)imidazol-1-ium-1-yl]-2-methylhexan-2-amine?
The canonical SMILES for 6-[3-(2-aminopropan-2-yl)imidazol-1-ium-1-yl]-2-methylhexan-2-amine is CC(C)(N)CCCC[n+]1ccn(C(C)(C)N)c1.
What is the InChIKey of 6-[3-(2-aminopropan-2-yl)imidazol-1-ium-1-yl]-2-methylhexan-2-amine?
The InChIKey is VYGCXZXSYSCCHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N4/c1-12(2,14)7-5-6-8-16-9-10-17(11-16)13(3,4)15/h9-11H,5-8,14-15H2,1-4H3/q+1.
What are the key properties of 6-[3-(2-aminopropan-2-yl)imidazol-1-ium-1-yl]-2-methylhexan-2-amine?
6-[3-(2-aminopropan-2-yl)imidazol-1-ium-1-yl]-2-methylhexan-2-amine has a molecular weight of 239.39 g/mol, XLogP of 1.33, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(2-aminopropan-2-yl)imidazol-1-ium-1-yl]-2-methylhexan-2-amine is sourced from PubChem (CID 123686019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).