2-[3-(2-aminoethyl)-2-methylimidazol-3-ium-1-yl]ethanamine bromide

C8H17BrN4 — CID 141290296

IUPAC2-[3-(2-aminoethyl)-2-methylimidazol-3-ium-1-yl]ethanamine bromide
SMILESCc1n(CCN)cc[n+]1CCN.[Br-]
InChIInChI=1S/C8H17N4.BrH/c1-8-11(4-2-9)6-7-12(8)5-3-10;/h6-7H,2-5,9-10H2,1H3;1H/q+1;/p-1
InChIKeyMTPKWRZLHYIBDD-UHFFFAOYSA-M
MW249.16 g/mol
LogP-3.99
Rot. Bonds4

About 2-[3-(2-aminoethyl)-2-methylimidazol-3-ium-1-yl]ethanamine bromide

2-[3-(2-aminoethyl)-2-methylimidazol-3-ium-1-yl]ethanamine bromide (PubChem CID 141290296) has the molecular formula C8H17BrN4 and a molecular weight of 249.16 g/mol. Its IUPAC name is 2-[3-(2-aminoethyl)-2-methylimidazol-3-ium-1-yl]ethanamine bromide.

Molecular Properties

Compound Name2-[3-(2-aminoethyl)-2-methylimidazol-3-ium-1-yl]ethanamine bromide
PubChem CID141290296
Molecular FormulaC8H17BrN4
Molecular Weight249.16 g/mol
Exact Mass248.06
IUPAC Name2-[3-(2-aminoethyl)-2-methylimidazol-3-ium-1-yl]ethanamine bromide
SMILESCc1n(CCN)cc[n+]1CCN.[Br-]
InChIInChI=1S/C8H17N4.BrH/c1-8-11(4-2-9)6-7-12(8)5-3-10;/h6-7H,2-5,9-10H2,1H3;1H/q+1;/p-1
InChIKeyMTPKWRZLHYIBDD-UHFFFAOYSA-M
XLogP-3.99
TPSA60.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.16
LogP ≤ 5-3.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-decyl-3-heptyl-2-methylimidazol-3-ium
CID 87808464
1-decyl-3-hexyl-2-methylimidazol-1-ium
CID 87806620
1-dodecyl-2-methyl-3-tridecylimidazol-3-ium
CID 87811515
2-methyl-1-pentadecyl-3-pentylimidazol-3-ium
CID 87808754
1-hexadecyl-2-methyl-3-undecylimidazol-3-ium
CID 87808265
1-decyl-2-methyl-3-undecylimidazol-3-ium
CID 87809512
1-hexadecyl-2-methyl-3-octylimidazol-1-ium
CID 87808241
1-decyl-2-methyl-3-octylimidazol-1-ium
CID 87807208
1-butyl-3-dodecyl-2-methylimidazol-3-ium
CID 87805298
2-methyl-1-nonadecyl-3-tetradecylimidazol-1-ium
CID 87896798
1-heptadecyl-3-hexadecyl-2-methylimidazol-1-ium
CID 87809654
1-butyl-2-methyl-3-pentadecylimidazol-3-ium
CID 87809259

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-aminoethyl)-2-methylimidazol-3-ium-1-yl]ethanamine bromide?
The IUPAC name of 2-[3-(2-aminoethyl)-2-methylimidazol-3-ium-1-yl]ethanamine bromide (CID 141290296) is 2-[3-(2-aminoethyl)-2-methylimidazol-3-ium-1-yl]ethanamine bromide.
What is the SMILES notation for 2-[3-(2-aminoethyl)-2-methylimidazol-3-ium-1-yl]ethanamine bromide?
The canonical SMILES for 2-[3-(2-aminoethyl)-2-methylimidazol-3-ium-1-yl]ethanamine bromide is Cc1n(CCN)cc[n+]1CCN.[Br-].
What is the InChIKey of 2-[3-(2-aminoethyl)-2-methylimidazol-3-ium-1-yl]ethanamine bromide?
The InChIKey is MTPKWRZLHYIBDD-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H17N4.BrH/c1-8-11(4-2-9)6-7-12(8)5-3-10;/h6-7H,2-5,9-10H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-[3-(2-aminoethyl)-2-methylimidazol-3-ium-1-yl]ethanamine bromide?
2-[3-(2-aminoethyl)-2-methylimidazol-3-ium-1-yl]ethanamine bromide has a molecular weight of 249.16 g/mol, XLogP of -3.99, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-aminoethyl)-2-methylimidazol-3-ium-1-yl]ethanamine bromide is sourced from PubChem (CID 141290296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).