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

C15H18BrN3 — CID 53329953

IUPAC4-(1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-ium-2-ylmethyl)benzonitrile bromide
SMILESN#Cc1ccc(C[N+]2=CN3CCCCC3C2)cc1.[Br-]
InChIInChI=1S/C15H18N3.BrH/c16-9-13-4-6-14(7-5-13)10-17-11-15-3-1-2-8-18(15)12-17;/h4-7,12,15H,1-3,8,10-11H2;1H/q+1;/p-1
InChIKeyRAMIGYPJQIGYCN-UHFFFAOYSA-M
MW320.23 g/mol
LogP-1.03
Rot. Bonds2

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

4-(1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-ium-2-ylmethyl)benzonitrile bromide (PubChem CID 53329953) has the molecular formula C15H18BrN3 and a molecular weight of 320.23 g/mol. Its IUPAC name is 4-(1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-ium-2-ylmethyl)benzonitrile bromide.

Molecular Properties

Compound Name4-(1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-ium-2-ylmethyl)benzonitrile bromide
PubChem CID53329953
Molecular FormulaC15H18BrN3
Molecular Weight320.23 g/mol
Exact Mass319.07
IUPAC Name4-(1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-ium-2-ylmethyl)benzonitrile bromide
SMILESN#Cc1ccc(C[N+]2=CN3CCCCC3C2)cc1.[Br-]
InChIInChI=1S/C15H18N3.BrH/c16-9-13-4-6-14(7-5-13)10-17-11-15-3-1-2-8-18(15)12-17;/h4-7,12,15H,1-3,8,10-11H2;1H/q+1;/p-1
InChIKeyRAMIGYPJQIGYCN-UHFFFAOYSA-M
XLogP-1.03
TPSA30.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.23
LogP ≤ 5-1.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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

Launch Full Analysis

Related Compounds

2-[(4-Tert-butylphenyl)methyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-ium
CID 53329776
2-(p-Tolylmethyl)-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-ium
CID 53329778
2-[[4-(Trifluoromethyl)phenyl]methyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-ium
CID 53329947
2-[(2,3,5,6-Tetramethylphenyl)methyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-ium
CID 56663220
2-Benzyl-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-ium
CID 56666440
2-[(2,4,6-Trimethylphenyl)methyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-ium
CID 56673594
4-((4-Methylpiperazin-1-yl)methyl)benzonitrile
CID 7537612
1-Benzyl-4-phenyl-4,5-dihydroimidazole
CID 17889512
4-Methylbenzylimidazoline
CID 135391268
4-[[4-(2-Cyanoethyl)piperazin-1-yl]methyl]benzonitrile
CID 32521701
(S)-1-Benzyl-4-phenyl-4,5-dihydro-1H-imidazole
CID 11075424
3-Fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzonitrile
CID 43421783

Frequently Asked Questions

What is the IUPAC name of 4-(1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-ium-2-ylmethyl)benzonitrile bromide?
The IUPAC name of 4-(1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-ium-2-ylmethyl)benzonitrile bromide (CID 53329953) is 4-(1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-ium-2-ylmethyl)benzonitrile bromide.
What is the SMILES notation for 4-(1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-ium-2-ylmethyl)benzonitrile bromide?
The canonical SMILES for 4-(1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-ium-2-ylmethyl)benzonitrile bromide is N#Cc1ccc(C[N+]2=CN3CCCCC3C2)cc1.[Br-].
What is the InChIKey of 4-(1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-ium-2-ylmethyl)benzonitrile bromide?
The InChIKey is RAMIGYPJQIGYCN-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H18N3.BrH/c16-9-13-4-6-14(7-5-13)10-17-11-15-3-1-2-8-18(15)12-17;/h4-7,12,15H,1-3,8,10-11H2;1H/q+1;/p-1.
What are the key properties of 4-(1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-ium-2-ylmethyl)benzonitrile bromide?
4-(1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-ium-2-ylmethyl)benzonitrile bromide has a molecular weight of 320.23 g/mol, XLogP of -1.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-ium-2-ylmethyl)benzonitrile bromide is sourced from PubChem (CID 53329953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).