2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl)benzonitrile bromide

C21H20BrN3 — CID 102552724

IUPAC2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl)benzonitrile bromide
SMILESN#Cc1ccccc1-[n+]1cc(-c2ccccc2)n2c1CCCCC2.[Br-]
InChIInChI=1S/C21H20N3.BrH/c22-15-18-11-6-7-12-19(18)24-16-20(17-9-3-1-4-10-17)23-14-8-2-5-13-21(23)24;/h1,3-4,6-7,9-12,16H,2,5,8,13-14H2;1H/q+1;/p-1
InChIKeyVNQLDJGNUSDVTD-UHFFFAOYSA-M
MW394.32 g/mol
LogP1.03
Rot. Bonds2

About 2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl)benzonitrile bromide

2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl)benzonitrile bromide (PubChem CID 102552724) has the molecular formula C21H20BrN3 and a molecular weight of 394.32 g/mol. Its IUPAC name is 2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl)benzonitrile bromide.

Molecular Properties

Compound Name2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl)benzonitrile bromide
PubChem CID102552724
Molecular FormulaC21H20BrN3
Molecular Weight394.32 g/mol
Exact Mass393.08
IUPAC Name2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl)benzonitrile bromide
SMILESN#Cc1ccccc1-[n+]1cc(-c2ccccc2)n2c1CCCCC2.[Br-]
InChIInChI=1S/C21H20N3.BrH/c22-15-18-11-6-7-12-19(18)24-16-20(17-9-3-1-4-10-17)23-14-8-2-5-13-21(23)24;/h1,3-4,6-7,9-12,16H,2,5,8,13-14H2;1H/q+1;/p-1
InChIKeyVNQLDJGNUSDVTD-UHFFFAOYSA-M
XLogP1.03
TPSA32.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.32
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl)benzonitrile bromide?
The IUPAC name of 2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl)benzonitrile bromide (CID 102552724) is 2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl)benzonitrile bromide.
What is the SMILES notation for 2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl)benzonitrile bromide?
The canonical SMILES for 2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl)benzonitrile bromide is N#Cc1ccccc1-[n+]1cc(-c2ccccc2)n2c1CCCCC2.[Br-].
What is the InChIKey of 2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl)benzonitrile bromide?
The InChIKey is VNQLDJGNUSDVTD-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H20N3.BrH/c22-15-18-11-6-7-12-19(18)24-16-20(17-9-3-1-4-10-17)23-14-8-2-5-13-21(23)24;/h1,3-4,6-7,9-12,16H,2,5,8,13-14H2;1H/q+1;/p-1.
What are the key properties of 2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl)benzonitrile bromide?
2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl)benzonitrile bromide has a molecular weight of 394.32 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 2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl)benzonitrile bromide is sourced from PubChem (CID 102552724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).