1,3-di(propan-2-yl)benzimidazol-3-ium bromide

C13H19BrN2 — CID 11666349

IUPAC1,3-di(propan-2-yl)benzimidazol-3-ium bromide
SMILESCC(C)n1c[n+](C(C)C)c2ccccc21.[Br-]
InChIInChI=1S/C13H19N2.BrH/c1-10(2)14-9-15(11(3)4)13-8-6-5-7-12(13)14;/h5-11H,1-4H3;1H/q+1;/p-1
InChIKeyGEADTXMTKSHUOE-UHFFFAOYSA-M
MW283.21 g/mol
LogP0.09
Rot. Bonds2

About 1,3-di(propan-2-yl)benzimidazol-3-ium bromide

1,3-di(propan-2-yl)benzimidazol-3-ium bromide (PubChem CID 11666349) has the molecular formula C13H19BrN2 and a molecular weight of 283.21 g/mol. Its IUPAC name is 1,3-di(propan-2-yl)benzimidazol-3-ium bromide.

Molecular Properties

Compound Name1,3-di(propan-2-yl)benzimidazol-3-ium bromide
PubChem CID11666349
Molecular FormulaC13H19BrN2
Molecular Weight283.21 g/mol
Exact Mass282.07
IUPAC Name1,3-di(propan-2-yl)benzimidazol-3-ium bromide
SMILESCC(C)n1c[n+](C(C)C)c2ccccc21.[Br-]
InChIInChI=1S/C13H19N2.BrH/c1-10(2)14-9-15(11(3)4)13-8-6-5-7-12(13)14;/h5-11H,1-4H3;1H/q+1;/p-1
InChIKeyGEADTXMTKSHUOE-UHFFFAOYSA-M
XLogP0.09
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.21
LogP ≤ 50.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-di(propan-2-yl)benzimidazol-3-ium bromide?
The IUPAC name of 1,3-di(propan-2-yl)benzimidazol-3-ium bromide (CID 11666349) is 1,3-di(propan-2-yl)benzimidazol-3-ium bromide.
What is the SMILES notation for 1,3-di(propan-2-yl)benzimidazol-3-ium bromide?
The canonical SMILES for 1,3-di(propan-2-yl)benzimidazol-3-ium bromide is CC(C)n1c[n+](C(C)C)c2ccccc21.[Br-].
What is the InChIKey of 1,3-di(propan-2-yl)benzimidazol-3-ium bromide?
The InChIKey is GEADTXMTKSHUOE-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H19N2.BrH/c1-10(2)14-9-15(11(3)4)13-8-6-5-7-12(13)14;/h5-11H,1-4H3;1H/q+1;/p-1.
What are the key properties of 1,3-di(propan-2-yl)benzimidazol-3-ium bromide?
1,3-di(propan-2-yl)benzimidazol-3-ium bromide has a molecular weight of 283.21 g/mol, XLogP of 0.09, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-di(propan-2-yl)benzimidazol-3-ium bromide is sourced from PubChem (CID 11666349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).