1-methyl-3-pentyl-1,2-dihydroimidazol-1-ium bromide

C9H19BrN2 — CID 71361025

IUPAC1-methyl-3-pentyl-1,2-dihydroimidazol-1-ium bromide
SMILESCCCCCN1C=C[NH+](C)C1.[Br-]
InChIInChI=1S/C9H18N2.BrH/c1-3-4-5-6-11-8-7-10(2)9-11;/h7-8H,3-6,9H2,1-2H3;1H
InChIKeyIYBQNYKGZGGEKT-UHFFFAOYSA-N
MW235.17 g/mol
LogP-2.56
Rot. Bonds4

About 1-methyl-3-pentyl-1,2-dihydroimidazol-1-ium bromide

1-methyl-3-pentyl-1,2-dihydroimidazol-1-ium bromide (PubChem CID 71361025) has the molecular formula C9H19BrN2 and a molecular weight of 235.17 g/mol. Its IUPAC name is 1-methyl-3-pentyl-1,2-dihydroimidazol-1-ium bromide.

Molecular Properties

Compound Name1-methyl-3-pentyl-1,2-dihydroimidazol-1-ium bromide
PubChem CID71361025
Molecular FormulaC9H19BrN2
Molecular Weight235.17 g/mol
Exact Mass234.07
IUPAC Name1-methyl-3-pentyl-1,2-dihydroimidazol-1-ium bromide
SMILESCCCCCN1C=C[NH+](C)C1.[Br-]
InChIInChI=1S/C9H18N2.BrH/c1-3-4-5-6-11-8-7-10(2)9-11;/h7-8H,3-6,9H2,1-2H3;1H
InChIKeyIYBQNYKGZGGEKT-UHFFFAOYSA-N
XLogP-2.56
TPSA7.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.17
LogP ≤ 5-2.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-pentyl-1,2-dihydroimidazol-1-ium bromide?
The IUPAC name of 1-methyl-3-pentyl-1,2-dihydroimidazol-1-ium bromide (CID 71361025) is 1-methyl-3-pentyl-1,2-dihydroimidazol-1-ium bromide.
What is the SMILES notation for 1-methyl-3-pentyl-1,2-dihydroimidazol-1-ium bromide?
The canonical SMILES for 1-methyl-3-pentyl-1,2-dihydroimidazol-1-ium bromide is CCCCCN1C=C[NH+](C)C1.[Br-].
What is the InChIKey of 1-methyl-3-pentyl-1,2-dihydroimidazol-1-ium bromide?
The InChIKey is IYBQNYKGZGGEKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2.BrH/c1-3-4-5-6-11-8-7-10(2)9-11;/h7-8H,3-6,9H2,1-2H3;1H.
What are the key properties of 1-methyl-3-pentyl-1,2-dihydroimidazol-1-ium bromide?
1-methyl-3-pentyl-1,2-dihydroimidazol-1-ium bromide has a molecular weight of 235.17 g/mol, XLogP of -2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-pentyl-1,2-dihydroimidazol-1-ium bromide is sourced from PubChem (CID 71361025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).