10-benzyl-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium chloride

C17H18ClN3 — CID 44657208

IUPAC10-benzyl-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium chloride
SMILES[Cl-].c1ccc(Cn2c3[n+](c4ccccc42)CCCN3)cc1
InChIInChI=1S/C17H17N3.ClH/c1-2-7-14(8-3-1)13-20-16-10-5-4-9-15(16)19-12-6-11-18-17(19)20;/h1-5,7-10H,6,11-13H2;1H
InChIKeySGUVBJSEJAVONU-UHFFFAOYSA-N
MW299.81 g/mol
LogP-0.20
Rot. Bonds2

About 10-benzyl-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium chloride

10-benzyl-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium chloride (PubChem CID 44657208) has the molecular formula C17H18ClN3 and a molecular weight of 299.81 g/mol. Its IUPAC name is 10-benzyl-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium chloride.

Molecular Properties

Compound Name10-benzyl-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium chloride
PubChem CID44657208
Molecular FormulaC17H18ClN3
Molecular Weight299.81 g/mol
Exact Mass299.12
IUPAC Name10-benzyl-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium chloride
SMILES[Cl-].c1ccc(Cn2c3[n+](c4ccccc42)CCCN3)cc1
InChIInChI=1S/C17H17N3.ClH/c1-2-7-14(8-3-1)13-20-16-10-5-4-9-15(16)19-12-6-11-18-17(19)20;/h1-5,7-10H,6,11-13H2;1H
InChIKeySGUVBJSEJAVONU-UHFFFAOYSA-N
XLogP-0.20
TPSA20.84 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.81
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

10-[(4-methylphenyl)methyl]-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium chloride
CID 44655384
10-(2-piperidin-1-ium-1-ylethyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium dichloride
CID 44656117
1-(4-fluorophenyl)-2-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethanone
CID 5038588
1-naphthalen-1-yl-2-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethanone bromide
CID 44656362
4-[2-(2,3-dihydro-1H-imidazo[1,2-a]benzimidazol-9-ium-4-yl)ethyl]morpholin-4-ium dichloride
CID 44656530
1-(4-bromophenyl)-2-(2,3-dihydro-1H-imidazo[1,2-a]benzimidazol-9-ium-4-yl)ethanol chloride
CID 44657017
(2R)-1-(4-chlorophenoxy)-3-(2,3-dihydro-1H-imidazo[1,2-a]benzimidazol-9-ium-4-yl)propan-2-ol
CID 7361872
10-benzyl-3-bromo-3,4-dihydro-2H-[1,3]thiazino[3,2-a]benzimidazol-5-ium
CID 4577823
1-benzyl-2-ethyl-3-oxidobenzimidazol-3-ium
CID 68897536
1,3-dibenzylbenzimidazol-3-ium chloride
CID 2933784
5-benzyl-3-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-11-ium
CID 2386120
1-(4-bromophenyl)-2-(7,8-dimethyl-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethanone
CID 6982708

Frequently Asked Questions

What is the IUPAC name of 10-benzyl-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium chloride?
The IUPAC name of 10-benzyl-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium chloride (CID 44657208) is 10-benzyl-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium chloride.
What is the SMILES notation for 10-benzyl-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium chloride?
The canonical SMILES for 10-benzyl-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium chloride is [Cl-].c1ccc(Cn2c3[n+](c4ccccc42)CCCN3)cc1.
What is the InChIKey of 10-benzyl-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium chloride?
The InChIKey is SGUVBJSEJAVONU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3.ClH/c1-2-7-14(8-3-1)13-20-16-10-5-4-9-15(16)19-12-6-11-18-17(19)20;/h1-5,7-10H,6,11-13H2;1H.
What are the key properties of 10-benzyl-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium chloride?
10-benzyl-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium chloride has a molecular weight of 299.81 g/mol, XLogP of -0.20, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-benzyl-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium chloride is sourced from PubChem (CID 44657208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).