2-benzyl-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-ium bromide

C14H19BrN2 — CID 56666440

IUPAC2-benzyl-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-ium bromide
SMILESC1=[N+](Cc2ccccc2)CC2CCCCN12.[Br-]
InChIInChI=1S/C14H19N2.BrH/c1-2-6-13(7-3-1)10-15-11-14-8-4-5-9-16(14)12-15;/h1-3,6-7,12,14H,4-5,8-11H2;1H/q+1;/p-1
InChIKeyVXXXXITXNRJZMT-UHFFFAOYSA-M
MW295.22 g/mol
LogP-0.90
Rot. Bonds2

About 2-benzyl-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-ium bromide

2-benzyl-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-ium bromide (PubChem CID 56666440) has the molecular formula C14H19BrN2 and a molecular weight of 295.22 g/mol. Its IUPAC name is 2-benzyl-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-ium bromide.

Molecular Properties

Compound Name2-benzyl-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-ium bromide
PubChem CID56666440
Molecular FormulaC14H19BrN2
Molecular Weight295.22 g/mol
Exact Mass294.07
IUPAC Name2-benzyl-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-ium bromide
SMILESC1=[N+](Cc2ccccc2)CC2CCCCN12.[Br-]
InChIInChI=1S/C14H19N2.BrH/c1-2-6-13(7-3-1)10-15-11-14-8-4-5-9-16(14)12-15;/h1-3,6-7,12,14H,4-5,8-11H2;1H/q+1;/p-1
InChIKeyVXXXXITXNRJZMT-UHFFFAOYSA-M
XLogP-0.90
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.22
LogP ≤ 5-0.90
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 2-benzyl-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-ium bromide?
The IUPAC name of 2-benzyl-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-ium bromide (CID 56666440) is 2-benzyl-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-ium bromide.
What is the SMILES notation for 2-benzyl-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-ium bromide?
The canonical SMILES for 2-benzyl-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-ium bromide is C1=[N+](Cc2ccccc2)CC2CCCCN12.[Br-].
What is the InChIKey of 2-benzyl-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-ium bromide?
The InChIKey is VXXXXITXNRJZMT-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H19N2.BrH/c1-2-6-13(7-3-1)10-15-11-14-8-4-5-9-16(14)12-15;/h1-3,6-7,12,14H,4-5,8-11H2;1H/q+1;/p-1.
What are the key properties of 2-benzyl-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-ium bromide?
2-benzyl-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-ium bromide has a molecular weight of 295.22 g/mol, XLogP of -0.90, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-ium bromide is sourced from PubChem (CID 56666440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).