N-[2-(3-methylimidazol-3-ium-1-yl)ethyl]-N-propan-2-ylpropan-2-amine chloride

C12H24ClN3 — CID 138634804

IUPACN-[2-(3-methylimidazol-3-ium-1-yl)ethyl]-N-propan-2-ylpropan-2-amine chloride
SMILESCC(C)N(CCn1cc[n+](C)c1)C(C)C.[Cl-]
InChIInChI=1S/C12H24N3.ClH/c1-11(2)15(12(3)4)9-8-14-7-6-13(5)10-14;/h6-7,10-12H,8-9H2,1-5H3;1H/q+1;/p-1
InChIKeyGFNYQXYXAGJLML-UHFFFAOYSA-M
MW245.80 g/mol
LogP-1.56
Rot. Bonds5

About N-[2-(3-methylimidazol-3-ium-1-yl)ethyl]-N-propan-2-ylpropan-2-amine chloride

N-[2-(3-methylimidazol-3-ium-1-yl)ethyl]-N-propan-2-ylpropan-2-amine chloride (PubChem CID 138634804) has the molecular formula C12H24ClN3 and a molecular weight of 245.80 g/mol. Its IUPAC name is N-[2-(3-methylimidazol-3-ium-1-yl)ethyl]-N-propan-2-ylpropan-2-amine chloride.

Molecular Properties

Compound NameN-[2-(3-methylimidazol-3-ium-1-yl)ethyl]-N-propan-2-ylpropan-2-amine chloride
PubChem CID138634804
Molecular FormulaC12H24ClN3
Molecular Weight245.80 g/mol
Exact Mass245.17
IUPAC NameN-[2-(3-methylimidazol-3-ium-1-yl)ethyl]-N-propan-2-ylpropan-2-amine chloride
SMILESCC(C)N(CCn1cc[n+](C)c1)C(C)C.[Cl-]
InChIInChI=1S/C12H24N3.ClH/c1-11(2)15(12(3)4)9-8-14-7-6-13(5)10-14;/h6-7,10-12H,8-9H2,1-5H3;1H/q+1;/p-1
InChIKeyGFNYQXYXAGJLML-UHFFFAOYSA-M
XLogP-1.56
TPSA12.05 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.80
LogP ≤ 5-1.56
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-methyl-3-(3-methylbutyl)imidazol-1-ium
CID 10489786
N-propan-2-yl-N-(2-pyrrol-1-ylethyl)propan-2-amine
CID 43394776
N,N-diethyl-2-(3-methylimidazol-3-ium-1-yl)ethanamine tetrafluoroborate
CID 155683102
1-methyl-3-[10-(3-methylimidazol-3-ium-1-yl)decyl]imidazol-1-ium diiodide
CID 46185650
1-methyl-3-propylimidazol-1-ium;hydrofluoride
CID 175047022
1-methyl-3-[8-(3-methylimidazol-3-ium-1-yl)octyl]imidazol-1-ium;hydrobromide
CID 135325512
1-methyl-3-(3,3,4-trimethylpentyl)imidazol-1-ium
CID 149479710
1-heptyl-3-methylimidazol-3-ium chloride
CID 87431779
1-ethyl-3-methylimidazol-3-ium;trihydroxy(methyl)phosphanium
CID 157370817
1-butyl-3-methylimidazol-3-ium;tetrahydrate
CID 175081123
3-[2-(3-methylimidazol-3-ium-1-yl)ethyl]-1,3-thiazol-3-ium
CID 177425437
1-methyl-3-(4-methylsulfonylbutyl)imidazol-1-ium
CID 158970323

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methylimidazol-3-ium-1-yl)ethyl]-N-propan-2-ylpropan-2-amine chloride?
The IUPAC name of N-[2-(3-methylimidazol-3-ium-1-yl)ethyl]-N-propan-2-ylpropan-2-amine chloride (CID 138634804) is N-[2-(3-methylimidazol-3-ium-1-yl)ethyl]-N-propan-2-ylpropan-2-amine chloride.
What is the SMILES notation for N-[2-(3-methylimidazol-3-ium-1-yl)ethyl]-N-propan-2-ylpropan-2-amine chloride?
The canonical SMILES for N-[2-(3-methylimidazol-3-ium-1-yl)ethyl]-N-propan-2-ylpropan-2-amine chloride is CC(C)N(CCn1cc[n+](C)c1)C(C)C.[Cl-].
What is the InChIKey of N-[2-(3-methylimidazol-3-ium-1-yl)ethyl]-N-propan-2-ylpropan-2-amine chloride?
The InChIKey is GFNYQXYXAGJLML-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H24N3.ClH/c1-11(2)15(12(3)4)9-8-14-7-6-13(5)10-14;/h6-7,10-12H,8-9H2,1-5H3;1H/q+1;/p-1.
What are the key properties of N-[2-(3-methylimidazol-3-ium-1-yl)ethyl]-N-propan-2-ylpropan-2-amine chloride?
N-[2-(3-methylimidazol-3-ium-1-yl)ethyl]-N-propan-2-ylpropan-2-amine chloride has a molecular weight of 245.80 g/mol, XLogP of -1.56, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methylimidazol-3-ium-1-yl)ethyl]-N-propan-2-ylpropan-2-amine chloride is sourced from PubChem (CID 138634804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).