1,1-di(propan-2-yl)imidazol-1-ium bromide

C9H17BrN2 — CID 66586947

IUPAC1,1-di(propan-2-yl)imidazol-1-ium bromide
SMILESCC(C)[N+]1(C(C)C)C=CN=C1.[Br-]
InChIInChI=1S/C9H17N2.BrH/c1-8(2)11(9(3)4)6-5-10-7-11;/h5-9H,1-4H3;1H/q+1;/p-1
InChIKeyTVLNVWOSNLOPEM-UHFFFAOYSA-M
MW233.15 g/mol
LogP-0.86
Rot. Bonds2

About 1,1-di(propan-2-yl)imidazol-1-ium bromide

1,1-di(propan-2-yl)imidazol-1-ium bromide (PubChem CID 66586947) has the molecular formula C9H17BrN2 and a molecular weight of 233.15 g/mol. Its IUPAC name is 1,1-di(propan-2-yl)imidazol-1-ium bromide.

Molecular Properties

Compound Name1,1-di(propan-2-yl)imidazol-1-ium bromide
PubChem CID66586947
Molecular FormulaC9H17BrN2
Molecular Weight233.15 g/mol
Exact Mass232.06
IUPAC Name1,1-di(propan-2-yl)imidazol-1-ium bromide
SMILESCC(C)[N+]1(C(C)C)C=CN=C1.[Br-]
InChIInChI=1S/C9H17N2.BrH/c1-8(2)11(9(3)4)6-5-10-7-11;/h5-9H,1-4H3;1H/q+1;/p-1
InChIKeyTVLNVWOSNLOPEM-UHFFFAOYSA-M
XLogP-0.86
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.15
LogP ≤ 5-0.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-di(propan-2-yl)imidazol-1-ium bromide?
The IUPAC name of 1,1-di(propan-2-yl)imidazol-1-ium bromide (CID 66586947) is 1,1-di(propan-2-yl)imidazol-1-ium bromide.
What is the SMILES notation for 1,1-di(propan-2-yl)imidazol-1-ium bromide?
The canonical SMILES for 1,1-di(propan-2-yl)imidazol-1-ium bromide is CC(C)[N+]1(C(C)C)C=CN=C1.[Br-].
What is the InChIKey of 1,1-di(propan-2-yl)imidazol-1-ium bromide?
The InChIKey is TVLNVWOSNLOPEM-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H17N2.BrH/c1-8(2)11(9(3)4)6-5-10-7-11;/h5-9H,1-4H3;1H/q+1;/p-1.
What are the key properties of 1,1-di(propan-2-yl)imidazol-1-ium bromide?
1,1-di(propan-2-yl)imidazol-1-ium bromide has a molecular weight of 233.15 g/mol, XLogP of -0.86, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-di(propan-2-yl)imidazol-1-ium bromide is sourced from PubChem (CID 66586947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).