2-[2-amino-3-[(4-chlorophenyl)methyl]benzimidazol-3-ium-1-yl]acetic acid bromide

C16H15BrClN3O2 — CID 44657775

IUPAC2-[2-amino-3-[(4-chlorophenyl)methyl]benzimidazol-3-ium-1-yl]acetic acid bromide
SMILESNc1n(CC(=O)O)c2ccccc2[n+]1Cc1ccc(Cl)cc1.[Br-]
InChIInChI=1S/C16H14ClN3O2.BrH/c17-12-7-5-11(6-8-12)9-19-13-3-1-2-4-14(13)20(16(19)18)10-15(21)22;/h1-8,18H,9-10H2,(H,21,22);1H
InChIKeyHIMKPRZQXCOYHF-UHFFFAOYSA-N
MW396.67 g/mol
LogP-0.70
Rot. Bonds4

About 2-[2-amino-3-[(4-chlorophenyl)methyl]benzimidazol-3-ium-1-yl]acetic acid bromide

2-[2-amino-3-[(4-chlorophenyl)methyl]benzimidazol-3-ium-1-yl]acetic acid bromide (PubChem CID 44657775) has the molecular formula C16H15BrClN3O2 and a molecular weight of 396.67 g/mol. Its IUPAC name is 2-[2-amino-3-[(4-chlorophenyl)methyl]benzimidazol-3-ium-1-yl]acetic acid bromide.

Molecular Properties

Compound Name2-[2-amino-3-[(4-chlorophenyl)methyl]benzimidazol-3-ium-1-yl]acetic acid bromide
PubChem CID44657775
Molecular FormulaC16H15BrClN3O2
Molecular Weight396.67 g/mol
Exact Mass395.00
IUPAC Name2-[2-amino-3-[(4-chlorophenyl)methyl]benzimidazol-3-ium-1-yl]acetic acid bromide
SMILESNc1n(CC(=O)O)c2ccccc2[n+]1Cc1ccc(Cl)cc1.[Br-]
InChIInChI=1S/C16H14ClN3O2.BrH/c17-12-7-5-11(6-8-12)9-19-13-3-1-2-4-14(13)20(16(19)18)10-15(21)22;/h1-8,18H,9-10H2,(H,21,22);1H
InChIKeyHIMKPRZQXCOYHF-UHFFFAOYSA-N
XLogP-0.70
TPSA72.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.67
LogP ≤ 5-0.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[2-amino-3-[(4-chlorophenyl)methyl]benzimidazol-3-ium-1-yl]acetate bromide
CID 44655639
2-[2-amino-3-[(4-chlorophenyl)methyl]benzimidazol-3-ium-1-yl]-1-(furan-2-yl)ethanone bromide
CID 44654834
2-[2-amino-3-[(4-chlorophenyl)methyl]benzimidazol-3-ium-1-yl]-1-(furan-2-yl)ethanol
CID 5038749
2-[2-amino-3-[(4-methylphenyl)methyl]benzimidazol-3-ium-1-yl]-1-(furan-2-yl)ethanone
CID 4002263
1-(3-aminopropyl)-3-benzylbenzimidazol-3-ium-2-amine
CID 11290070
2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-(4-chlorophenyl)ethanone
CID 3917059
1,3-bis[(4-chlorophenyl)methyl]-2-propylbenzimidazol-3-ium bromide
CID 45047139
2-[12-(2-amino-3-benzylbenzimidazol-3-ium-1-yl)dodecyl]isoindole-1,3-dione bromide
CID 11410978
2-[3-[(4-chlorophenyl)methyl]-2-oxoquinoxalin-1-yl]acetic acid
CID 72724187
2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-phenylethanone bromide
CID 44656284
(2S)-1-(2-amino-3-benzylbenzimidazol-3-ium-1-yl)-3-phenoxypropan-2-ol
CID 7093397
1-(12-anilinododecyl)-3-benzylbenzimidazol-3-ium-2-amine chloride
CID 11477895

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-3-[(4-chlorophenyl)methyl]benzimidazol-3-ium-1-yl]acetic acid bromide?
The IUPAC name of 2-[2-amino-3-[(4-chlorophenyl)methyl]benzimidazol-3-ium-1-yl]acetic acid bromide (CID 44657775) is 2-[2-amino-3-[(4-chlorophenyl)methyl]benzimidazol-3-ium-1-yl]acetic acid bromide.
What is the SMILES notation for 2-[2-amino-3-[(4-chlorophenyl)methyl]benzimidazol-3-ium-1-yl]acetic acid bromide?
The canonical SMILES for 2-[2-amino-3-[(4-chlorophenyl)methyl]benzimidazol-3-ium-1-yl]acetic acid bromide is Nc1n(CC(=O)O)c2ccccc2[n+]1Cc1ccc(Cl)cc1.[Br-].
What is the InChIKey of 2-[2-amino-3-[(4-chlorophenyl)methyl]benzimidazol-3-ium-1-yl]acetic acid bromide?
The InChIKey is HIMKPRZQXCOYHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O2.BrH/c17-12-7-5-11(6-8-12)9-19-13-3-1-2-4-14(13)20(16(19)18)10-15(21)22;/h1-8,18H,9-10H2,(H,21,22);1H.
What are the key properties of 2-[2-amino-3-[(4-chlorophenyl)methyl]benzimidazol-3-ium-1-yl]acetic acid bromide?
2-[2-amino-3-[(4-chlorophenyl)methyl]benzimidazol-3-ium-1-yl]acetic acid bromide has a molecular weight of 396.67 g/mol, XLogP of -0.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-3-[(4-chlorophenyl)methyl]benzimidazol-3-ium-1-yl]acetic acid bromide is sourced from PubChem (CID 44657775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).