1,1-bis(prop-2-enyl)imidazol-1-ium bromide

C9H13BrN2 — CID 23154598

IUPAC1,1-bis(prop-2-enyl)imidazol-1-ium bromide
SMILESC=CC[N+]1(CC=C)C=CN=C1.[Br-]
InChIInChI=1S/C9H13N2.BrH/c1-3-6-11(7-4-2)8-5-10-9-11;/h3-5,8-9H,1-2,6-7H2;1H/q+1;/p-1
InChIKeyGDSNRIXMWQZZNA-UHFFFAOYSA-M
MW229.12 g/mol
LogP-1.31
Rot. Bonds4

About 1,1-bis(prop-2-enyl)imidazol-1-ium bromide

1,1-bis(prop-2-enyl)imidazol-1-ium bromide (PubChem CID 23154598) has the molecular formula C9H13BrN2 and a molecular weight of 229.12 g/mol. Its IUPAC name is 1,1-bis(prop-2-enyl)imidazol-1-ium bromide.

Molecular Properties

Compound Name1,1-bis(prop-2-enyl)imidazol-1-ium bromide
PubChem CID23154598
Molecular FormulaC9H13BrN2
Molecular Weight229.12 g/mol
Exact Mass228.03
IUPAC Name1,1-bis(prop-2-enyl)imidazol-1-ium bromide
SMILESC=CC[N+]1(CC=C)C=CN=C1.[Br-]
InChIInChI=1S/C9H13N2.BrH/c1-3-6-11(7-4-2)8-5-10-9-11;/h3-5,8-9H,1-2,6-7H2;1H/q+1;/p-1
InChIKeyGDSNRIXMWQZZNA-UHFFFAOYSA-M
XLogP-1.31
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.12
LogP ≤ 5-1.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-bis(prop-2-enyl)imidazol-1-ium bromide?
The IUPAC name of 1,1-bis(prop-2-enyl)imidazol-1-ium bromide (CID 23154598) is 1,1-bis(prop-2-enyl)imidazol-1-ium bromide.
What is the SMILES notation for 1,1-bis(prop-2-enyl)imidazol-1-ium bromide?
The canonical SMILES for 1,1-bis(prop-2-enyl)imidazol-1-ium bromide is C=CC[N+]1(CC=C)C=CN=C1.[Br-].
What is the InChIKey of 1,1-bis(prop-2-enyl)imidazol-1-ium bromide?
The InChIKey is GDSNRIXMWQZZNA-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H13N2.BrH/c1-3-6-11(7-4-2)8-5-10-9-11;/h3-5,8-9H,1-2,6-7H2;1H/q+1;/p-1.
What are the key properties of 1,1-bis(prop-2-enyl)imidazol-1-ium bromide?
1,1-bis(prop-2-enyl)imidazol-1-ium bromide has a molecular weight of 229.12 g/mol, XLogP of -1.31, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(prop-2-enyl)imidazol-1-ium bromide is sourced from PubChem (CID 23154598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).