3-[(2,4-dichlorophenyl)methyl]-2-propyl-1H-benzimidazol-3-ium

C17H17Cl2N2+ — CID 4746900

IUPAC3-[(2,4-dichlorophenyl)methyl]-2-propyl-1H-benzimidazol-3-ium
SMILESCCCc1[nH]c2ccccc2[n+]1Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C17H16Cl2N2/c1-2-5-17-20-15-6-3-4-7-16(15)21(17)11-12-8-9-13(18)10-14(12)19/h3-4,6-10H,2,5,11H2,1H3/p+1
InChIKeyHMIJLLTYFWXTKC-UHFFFAOYSA-O
MW320.24 g/mol
LogP4.76
Rot. Bonds4

About 3-[(2,4-dichlorophenyl)methyl]-2-propyl-1H-benzimidazol-3-ium

3-[(2,4-dichlorophenyl)methyl]-2-propyl-1H-benzimidazol-3-ium (PubChem CID 4746900) has the molecular formula C17H17Cl2N2+ and a molecular weight of 320.24 g/mol. Its IUPAC name is 3-[(2,4-dichlorophenyl)methyl]-2-propyl-1H-benzimidazol-3-ium.

Molecular Properties

Compound Name3-[(2,4-dichlorophenyl)methyl]-2-propyl-1H-benzimidazol-3-ium
PubChem CID4746900
Molecular FormulaC17H17Cl2N2+
Molecular Weight320.24 g/mol
Exact Mass319.08
IUPAC Name3-[(2,4-dichlorophenyl)methyl]-2-propyl-1H-benzimidazol-3-ium
SMILESCCCc1[nH]c2ccccc2[n+]1Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C17H16Cl2N2/c1-2-5-17-20-15-6-3-4-7-16(15)21(17)11-12-8-9-13(18)10-14(12)19/h3-4,6-10H,2,5,11H2,1H3/p+1
InChIKeyHMIJLLTYFWXTKC-UHFFFAOYSA-O
XLogP4.76
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.24
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-benzyl-3-[(2-chlorophenyl)methyl]-1H-benzimidazol-3-ium
CID 5072325
3-[(4-chlorophenyl)methyl]-2-(methoxymethyl)-1H-benzimidazol-3-ium
CID 5212215
3-heptadecyl-2-octadecyl-1H-benzimidazol-3-ium
CID 156853108
[3-[(2-chloro-6-fluorophenyl)methyl]-1H-benzimidazol-3-ium-2-yl]methanol
CID 4747082
2,3-bis(2-methoxyethyl)-1H-benzimidazol-3-ium
CID 141358533
2-[[(3-butyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]-4,6-dichlorophenolate
CID 3534572
3-benzyl-2-[(4-chlorophenoxy)methyl]-1H-benzimidazol-3-ium
CID 5084583
2-[(2,4-dichlorophenyl)methyl]-5-hexyl-4-phenyl-1H-imidazole
CID 45380632
4-benzyl-1-[(2,4-dichlorophenyl)methyl]pyridin-1-ium
CID 8860257
3-(2,4-dichlorophenyl)-N-ethyl-1-phenylpropan-1-amine
CID 63400282
2-ethyl-3-(2-methylpropyl)-1H-benzimidazol-3-ium
CID 4746489
1-(2,4-dichlorophenyl)hexan-3-amine
CID 43370461

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dichlorophenyl)methyl]-2-propyl-1H-benzimidazol-3-ium?
The IUPAC name of 3-[(2,4-dichlorophenyl)methyl]-2-propyl-1H-benzimidazol-3-ium (CID 4746900) is 3-[(2,4-dichlorophenyl)methyl]-2-propyl-1H-benzimidazol-3-ium.
What is the SMILES notation for 3-[(2,4-dichlorophenyl)methyl]-2-propyl-1H-benzimidazol-3-ium?
The canonical SMILES for 3-[(2,4-dichlorophenyl)methyl]-2-propyl-1H-benzimidazol-3-ium is CCCc1[nH]c2ccccc2[n+]1Cc1ccc(Cl)cc1Cl.
What is the InChIKey of 3-[(2,4-dichlorophenyl)methyl]-2-propyl-1H-benzimidazol-3-ium?
The InChIKey is HMIJLLTYFWXTKC-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H16Cl2N2/c1-2-5-17-20-15-6-3-4-7-16(15)21(17)11-12-8-9-13(18)10-14(12)19/h3-4,6-10H,2,5,11H2,1H3/p+1.
What are the key properties of 3-[(2,4-dichlorophenyl)methyl]-2-propyl-1H-benzimidazol-3-ium?
3-[(2,4-dichlorophenyl)methyl]-2-propyl-1H-benzimidazol-3-ium has a molecular weight of 320.24 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dichlorophenyl)methyl]-2-propyl-1H-benzimidazol-3-ium is sourced from PubChem (CID 4746900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).