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

C18H27BrN2 — CID 53329776

IUPAC2-[(4-tert-butylphenyl)methyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-ium bromide
SMILESCC(C)(C)c1ccc(C[N+]2=CN3CCCCC3C2)cc1.[Br-]
InChIInChI=1S/C18H27N2.BrH/c1-18(2,3)16-9-7-15(8-10-16)12-19-13-17-6-4-5-11-20(17)14-19;/h7-10,14,17H,4-6,11-13H2,1-3H3;1H/q+1;/p-1
InChIKeyANKHGRAXSSVXRQ-UHFFFAOYSA-M
MW351.33 g/mol
LogP0.40
Rot. Bonds2

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

2-[(4-tert-butylphenyl)methyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-ium bromide (PubChem CID 53329776) has the molecular formula C18H27BrN2 and a molecular weight of 351.33 g/mol. Its IUPAC name is 2-[(4-tert-butylphenyl)methyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-ium bromide.

Molecular Properties

Compound Name2-[(4-tert-butylphenyl)methyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-ium bromide
PubChem CID53329776
Molecular FormulaC18H27BrN2
Molecular Weight351.33 g/mol
Exact Mass350.14
IUPAC Name2-[(4-tert-butylphenyl)methyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-ium bromide
SMILESCC(C)(C)c1ccc(C[N+]2=CN3CCCCC3C2)cc1.[Br-]
InChIInChI=1S/C18H27N2.BrH/c1-18(2,3)16-9-7-15(8-10-16)12-19-13-17-6-4-5-11-20(17)14-19;/h7-10,14,17H,4-6,11-13H2,1-3H3;1H/q+1;/p-1
InChIKeyANKHGRAXSSVXRQ-UHFFFAOYSA-M
XLogP0.40
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.33
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[(4-tert-butylphenyl)methyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-ium bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylphenyl)methyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-ium bromide?
The IUPAC name of 2-[(4-tert-butylphenyl)methyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-ium bromide (CID 53329776) is 2-[(4-tert-butylphenyl)methyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-ium bromide.
What is the SMILES notation for 2-[(4-tert-butylphenyl)methyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-ium bromide?
The canonical SMILES for 2-[(4-tert-butylphenyl)methyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-ium bromide is CC(C)(C)c1ccc(C[N+]2=CN3CCCCC3C2)cc1.[Br-].
What is the InChIKey of 2-[(4-tert-butylphenyl)methyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-ium bromide?
The InChIKey is ANKHGRAXSSVXRQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H27N2.BrH/c1-18(2,3)16-9-7-15(8-10-16)12-19-13-17-6-4-5-11-20(17)14-19;/h7-10,14,17H,4-6,11-13H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 2-[(4-tert-butylphenyl)methyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-ium bromide?
2-[(4-tert-butylphenyl)methyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-ium bromide has a molecular weight of 351.33 g/mol, XLogP of 0.40, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylphenyl)methyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-ium bromide is sourced from PubChem (CID 53329776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).