1-naphthalen-1-yl-2-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethanone bromide

C22H20BrN3O — CID 44656362

IUPAC1-naphthalen-1-yl-2-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethanone bromide
SMILESO=C(Cn1c2[n+](c3ccccc31)CCCN2)c1cccc2ccccc12.[Br-]
InChIInChI=1S/C22H19N3O.BrH/c26-21(18-10-5-8-16-7-1-2-9-17(16)18)15-25-20-12-4-3-11-19(20)24-14-6-13-23-22(24)25;/h1-5,7-12H,6,13-15H2;1H
InChIKeyZLAKXBDLQCCMIP-UHFFFAOYSA-N
MW422.33 g/mol
LogP0.78
Rot. Bonds3

About 1-naphthalen-1-yl-2-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethanone bromide

1-naphthalen-1-yl-2-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethanone bromide (PubChem CID 44656362) has the molecular formula C22H20BrN3O and a molecular weight of 422.33 g/mol. Its IUPAC name is 1-naphthalen-1-yl-2-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethanone bromide.

Molecular Properties

Compound Name1-naphthalen-1-yl-2-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethanone bromide
PubChem CID44656362
Molecular FormulaC22H20BrN3O
Molecular Weight422.33 g/mol
Exact Mass421.08
IUPAC Name1-naphthalen-1-yl-2-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethanone bromide
SMILESO=C(Cn1c2[n+](c3ccccc31)CCCN2)c1cccc2ccccc12.[Br-]
InChIInChI=1S/C22H19N3O.BrH/c26-21(18-10-5-8-16-7-1-2-9-17(16)18)15-25-20-12-4-3-11-19(20)24-14-6-13-23-22(24)25;/h1-5,7-12H,6,13-15H2;1H
InChIKeyZLAKXBDLQCCMIP-UHFFFAOYSA-N
XLogP0.78
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.33
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-naphthalen-1-yl-2-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethanone 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

1-(4-fluorophenyl)-2-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethanone
CID 5038588
10-benzyl-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium chloride
CID 44657208
10-(2-piperidin-1-ium-1-ylethyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium dichloride
CID 44656117
2-(cyclopropylamino)-1-naphthalen-1-ylethanone
CID 116555226
3-naphthalen-1-yl-3-oxopropanoate
CID 22261669
2-tert-butylsulfanyl-1-naphthalen-1-ylethanone
CID 60645589
4-[2-(2,3-dihydro-1H-imidazo[1,2-a]benzimidazol-9-ium-4-yl)ethyl]morpholin-4-ium dichloride
CID 44656530
dimethyl-(2-naphthalen-1-yl-2-oxoethyl)sulfanium
CID 58905973
tris(naphthalene-1-carboxylic acid);phosphane
CID 172834804
naphthalen-1-yl-(1-phenylindol-3-yl)methanone
CID 175269480
3-hydroxy-1-naphthalen-1-ylpropan-1-one
CID 19872190
2-(2-naphthalen-1-yl-2-oxoethyl)-2-azaspiro[4.4]nonane-1,3-dione
CID 17469781

Frequently Asked Questions

What is the IUPAC name of 1-naphthalen-1-yl-2-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethanone bromide?
The IUPAC name of 1-naphthalen-1-yl-2-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethanone bromide (CID 44656362) is 1-naphthalen-1-yl-2-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethanone bromide.
What is the SMILES notation for 1-naphthalen-1-yl-2-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethanone bromide?
The canonical SMILES for 1-naphthalen-1-yl-2-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethanone bromide is O=C(Cn1c2[n+](c3ccccc31)CCCN2)c1cccc2ccccc12.[Br-].
What is the InChIKey of 1-naphthalen-1-yl-2-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethanone bromide?
The InChIKey is ZLAKXBDLQCCMIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O.BrH/c26-21(18-10-5-8-16-7-1-2-9-17(16)18)15-25-20-12-4-3-11-19(20)24-14-6-13-23-22(24)25;/h1-5,7-12H,6,13-15H2;1H.
What are the key properties of 1-naphthalen-1-yl-2-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethanone bromide?
1-naphthalen-1-yl-2-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethanone bromide has a molecular weight of 422.33 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-naphthalen-1-yl-2-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethanone bromide is sourced from PubChem (CID 44656362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).