2-[(2,4,6-trimethylphenyl)methyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-ium bromide

C17H25BrN2 — CID 56673594

IUPAC2-[(2,4,6-trimethylphenyl)methyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-ium bromide
SMILESCc1cc(C)c(C[N+]2=CN3CCCCC3C2)c(C)c1.[Br-]
InChIInChI=1S/C17H25N2.BrH/c1-13-8-14(2)17(15(3)9-13)11-18-10-16-6-4-5-7-19(16)12-18;/h8-9,12,16H,4-7,10-11H2,1-3H3;1H/q+1;/p-1
InChIKeyZOZDRVUGSSNODF-UHFFFAOYSA-M
MW337.31 g/mol
LogP0.02
Rot. Bonds2

About 2-[(2,4,6-trimethylphenyl)methyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-ium bromide

2-[(2,4,6-trimethylphenyl)methyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-ium bromide (PubChem CID 56673594) has the molecular formula C17H25BrN2 and a molecular weight of 337.31 g/mol. Its IUPAC name is 2-[(2,4,6-trimethylphenyl)methyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-ium bromide.

Molecular Properties

Compound Name2-[(2,4,6-trimethylphenyl)methyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-ium bromide
PubChem CID56673594
Molecular FormulaC17H25BrN2
Molecular Weight337.31 g/mol
Exact Mass336.12
IUPAC Name2-[(2,4,6-trimethylphenyl)methyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-ium bromide
SMILESCc1cc(C)c(C[N+]2=CN3CCCCC3C2)c(C)c1.[Br-]
InChIInChI=1S/C17H25N2.BrH/c1-13-8-14(2)17(15(3)9-13)11-18-10-16-6-4-5-7-19(16)12-18;/h8-9,12,16H,4-7,10-11H2,1-3H3;1H/q+1;/p-1
InChIKeyZOZDRVUGSSNODF-UHFFFAOYSA-M
XLogP0.02
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.31
LogP ≤ 50.02
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-[(2,4,6-trimethylphenyl)methyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-ium bromide?
The IUPAC name of 2-[(2,4,6-trimethylphenyl)methyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-ium bromide (CID 56673594) is 2-[(2,4,6-trimethylphenyl)methyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-ium bromide.
What is the SMILES notation for 2-[(2,4,6-trimethylphenyl)methyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-ium bromide?
The canonical SMILES for 2-[(2,4,6-trimethylphenyl)methyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-ium bromide is Cc1cc(C)c(C[N+]2=CN3CCCCC3C2)c(C)c1.[Br-].
What is the InChIKey of 2-[(2,4,6-trimethylphenyl)methyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-ium bromide?
The InChIKey is ZOZDRVUGSSNODF-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H25N2.BrH/c1-13-8-14(2)17(15(3)9-13)11-18-10-16-6-4-5-7-19(16)12-18;/h8-9,12,16H,4-7,10-11H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 2-[(2,4,6-trimethylphenyl)methyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-ium bromide?
2-[(2,4,6-trimethylphenyl)methyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-ium bromide has a molecular weight of 337.31 g/mol, XLogP of 0.02, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4,6-trimethylphenyl)methyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-ium bromide is sourced from PubChem (CID 56673594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).