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

C15H21BrN2 — CID 53329778

IUPAC2-[(4-methylphenyl)methyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-ium bromide
SMILESCc1ccc(C[N+]2=CN3CCCCC3C2)cc1.[Br-]
InChIInChI=1S/C15H21N2.BrH/c1-13-5-7-14(8-6-13)10-16-11-15-4-2-3-9-17(15)12-16;/h5-8,12,15H,2-4,9-11H2,1H3;1H/q+1;/p-1
InChIKeyXJWJZHGBPPFQJZ-UHFFFAOYSA-M
MW309.25 g/mol
LogP-0.59
Rot. Bonds2

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

2-[(4-methylphenyl)methyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-ium bromide (PubChem CID 53329778) has the molecular formula C15H21BrN2 and a molecular weight of 309.25 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-ium bromide.

Molecular Properties

Compound Name2-[(4-methylphenyl)methyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-ium bromide
PubChem CID53329778
Molecular FormulaC15H21BrN2
Molecular Weight309.25 g/mol
Exact Mass308.09
IUPAC Name2-[(4-methylphenyl)methyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-ium bromide
SMILESCc1ccc(C[N+]2=CN3CCCCC3C2)cc1.[Br-]
InChIInChI=1S/C15H21N2.BrH/c1-13-5-7-14(8-6-13)10-16-11-15-4-2-3-9-17(15)12-16;/h5-8,12,15H,2-4,9-11H2,1H3;1H/q+1;/p-1
InChIKeyXJWJZHGBPPFQJZ-UHFFFAOYSA-M
XLogP-0.59
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.25
LogP ≤ 5-0.59
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-[(4-methylphenyl)methyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-ium bromide?
The IUPAC name of 2-[(4-methylphenyl)methyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-ium bromide (CID 53329778) is 2-[(4-methylphenyl)methyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-ium bromide.
What is the SMILES notation for 2-[(4-methylphenyl)methyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-ium bromide?
The canonical SMILES for 2-[(4-methylphenyl)methyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-ium bromide is Cc1ccc(C[N+]2=CN3CCCCC3C2)cc1.[Br-].
What is the InChIKey of 2-[(4-methylphenyl)methyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-ium bromide?
The InChIKey is XJWJZHGBPPFQJZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H21N2.BrH/c1-13-5-7-14(8-6-13)10-16-11-15-4-2-3-9-17(15)12-16;/h5-8,12,15H,2-4,9-11H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-[(4-methylphenyl)methyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-ium bromide?
2-[(4-methylphenyl)methyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-ium bromide has a molecular weight of 309.25 g/mol, XLogP of -0.59, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-ium bromide is sourced from PubChem (CID 53329778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).