2,3-dibutyl-1H-benzimidazol-3-ium

C15H23N2+ — CID 2150343

IUPAC2,3-dibutyl-1H-benzimidazol-3-ium
SMILESCCCCc1[nH]c2ccccc2[n+]1CCCC
InChIInChI=1S/C15H22N2/c1-3-5-11-15-16-13-9-7-8-10-14(13)17(15)12-6-4-2/h7-10H,3-6,11-12H2,1-2H3/p+1
InChIKeyWVERMUSHCUVARM-UHFFFAOYSA-O
MW231.36 g/mol
LogP3.60
Rot. Bonds6

About 2,3-dibutyl-1H-benzimidazol-3-ium

2,3-dibutyl-1H-benzimidazol-3-ium (PubChem CID 2150343) has the molecular formula C15H23N2+ and a molecular weight of 231.36 g/mol. Its IUPAC name is 2,3-dibutyl-1H-benzimidazol-3-ium.

Molecular Properties

Compound Name2,3-dibutyl-1H-benzimidazol-3-ium
PubChem CID2150343
Molecular FormulaC15H23N2+
Molecular Weight231.36 g/mol
Exact Mass231.19
IUPAC Name2,3-dibutyl-1H-benzimidazol-3-ium
SMILESCCCCc1[nH]c2ccccc2[n+]1CCCC
InChIInChI=1S/C15H22N2/c1-3-5-11-15-16-13-9-7-8-10-14(13)17(15)12-6-4-2/h7-10H,3-6,11-12H2,1-2H3/p+1
InChIKeyWVERMUSHCUVARM-UHFFFAOYSA-O
XLogP3.60
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.36
LogP ≤ 53.60
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

3-heptadecyl-2-octadecyl-1H-benzimidazol-3-ium
CID 156853108
2,3-dipropyl-1H-benzimidazol-3-ium
CID 4747060
3-butyl-2-methyl-1H-benzimidazol-3-ium iodide
CID 141472631
2,3-bis(2-methoxyethyl)-1H-benzimidazol-3-ium
CID 141358533
(3-butyl-1H-benzimidazol-3-ium-2-yl)-(3-methoxyphenyl)methanone
CID 154544007
3-[(2,4-dichlorophenyl)methyl]-2-propyl-1H-benzimidazol-3-ium
CID 4746900
2-ethyl-3-(2-methylpropyl)-1H-benzimidazol-3-ium
CID 4746489
2-benzyl-3-ethyl-1H-benzimidazol-3-ium
CID 5212217
N-[2-(3-benzyl-1H-benzimidazol-3-ium-2-yl)ethyl]butanamide
CID 3714979
2-[[(3-butyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]-4,6-dichlorophenolate
CID 3534572
2-ethyl-3-prop-2-enyl-1H-benzimidazol-3-ium
CID 3606366
2-[1-[(3-butyl-1H-benzimidazol-3-ium-2-yl)amino]ethyl]-4-chlorophenolate
CID 4539911

Frequently Asked Questions

What is the IUPAC name of 2,3-dibutyl-1H-benzimidazol-3-ium?
The IUPAC name of 2,3-dibutyl-1H-benzimidazol-3-ium (CID 2150343) is 2,3-dibutyl-1H-benzimidazol-3-ium.
What is the SMILES notation for 2,3-dibutyl-1H-benzimidazol-3-ium?
The canonical SMILES for 2,3-dibutyl-1H-benzimidazol-3-ium is CCCCc1[nH]c2ccccc2[n+]1CCCC.
What is the InChIKey of 2,3-dibutyl-1H-benzimidazol-3-ium?
The InChIKey is WVERMUSHCUVARM-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H22N2/c1-3-5-11-15-16-13-9-7-8-10-14(13)17(15)12-6-4-2/h7-10H,3-6,11-12H2,1-2H3/p+1.
What are the key properties of 2,3-dibutyl-1H-benzimidazol-3-ium?
2,3-dibutyl-1H-benzimidazol-3-ium has a molecular weight of 231.36 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibutyl-1H-benzimidazol-3-ium is sourced from PubChem (CID 2150343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).