3-(2-piperidin-1-ium-1-ylethyl)-1H-benzimidazol-3-ium

C14H21N3+2 — CID 5033514

IUPAC3-(2-piperidin-1-ium-1-ylethyl)-1H-benzimidazol-3-ium
SMILESc1ccc2c(c1)[nH]c[n+]2CC[NH+]1CCCCC1
InChIInChI=1S/C14H19N3/c1-4-8-16(9-5-1)10-11-17-12-15-13-6-2-3-7-14(13)17/h2-3,6-7,12H,1,4-5,8-11H2/p+2
InChIKeyLELPUNBOQMOIIH-UHFFFAOYSA-P
MW231.34 g/mol
LogP0.52
Rot. Bonds3

About 3-(2-piperidin-1-ium-1-ylethyl)-1H-benzimidazol-3-ium

3-(2-piperidin-1-ium-1-ylethyl)-1H-benzimidazol-3-ium (PubChem CID 5033514) has the molecular formula C14H21N3+2 and a molecular weight of 231.34 g/mol. Its IUPAC name is 3-(2-piperidin-1-ium-1-ylethyl)-1H-benzimidazol-3-ium.

Molecular Properties

Compound Name3-(2-piperidin-1-ium-1-ylethyl)-1H-benzimidazol-3-ium
PubChem CID5033514
Molecular FormulaC14H21N3+2
Molecular Weight231.34 g/mol
Exact Mass231.17
IUPAC Name3-(2-piperidin-1-ium-1-ylethyl)-1H-benzimidazol-3-ium
SMILESc1ccc2c(c1)[nH]c[n+]2CC[NH+]1CCCCC1
InChIInChI=1S/C14H19N3/c1-4-8-16(9-5-1)10-11-17-12-15-13-6-2-3-7-14(13)17/h2-3,6-7,12H,1,4-5,8-11H2/p+2
InChIKeyLELPUNBOQMOIIH-UHFFFAOYSA-P
XLogP0.52
TPSA24.11 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

3H-benzimidazol-1-ium-1-ylmethanol
CID 23187969
2-benzyl-3-(2-piperidin-1-ium-1-ylethyl)-1H-benzimidazol-3-ium dichloride
CID 44654766
3-(3H-benzimidazol-1-ium-1-yl)propanoic acid chloride
CID 44660727
2-(3H-benzimidazol-1-ium-1-ylmethyl)propanedioic acid chloride
CID 87813698
N-[2-(3H-benzimidazol-1-ium-1-yl)ethyl]-4-methoxybenzamide chloride
CID 50986641
2-tert-butyl-3-(2-piperidin-1-ium-1-ylethyl)-4H-imidazo[1,2-a]benzimidazol-9-ium
CID 3636381
3-pyrrolidin-1-yl-1H-benzimidazol-3-ium bromide
CID 67901217
1-(1H-indol-3-yl)-2-piperidin-1-ium-1-ylethanone
CID 6938363
4-(3H-benzimidazol-1-ium-1-ylmethyl)benzoic acid chloride
CID 175487301
1-benzyl-4-(2-piperidin-1-ium-1-ylethyl)piperazine-1,4-diium
CID 7436888
2-(4-methylphenyl)-3-(3-piperidin-1-ium-1-ylpropyl)-4H-imidazo[1,2-a]benzimidazol-9-ium
CID 3649005
2-(4-methylphenyl)-3-(2-piperidin-1-ium-1-ylethyl)-4H-imidazo[1,2-a]benzimidazol-9-ium dichloride
CID 44658319

Frequently Asked Questions

What is the IUPAC name of 3-(2-piperidin-1-ium-1-ylethyl)-1H-benzimidazol-3-ium?
The IUPAC name of 3-(2-piperidin-1-ium-1-ylethyl)-1H-benzimidazol-3-ium (CID 5033514) is 3-(2-piperidin-1-ium-1-ylethyl)-1H-benzimidazol-3-ium.
What is the SMILES notation for 3-(2-piperidin-1-ium-1-ylethyl)-1H-benzimidazol-3-ium?
The canonical SMILES for 3-(2-piperidin-1-ium-1-ylethyl)-1H-benzimidazol-3-ium is c1ccc2c(c1)[nH]c[n+]2CC[NH+]1CCCCC1.
What is the InChIKey of 3-(2-piperidin-1-ium-1-ylethyl)-1H-benzimidazol-3-ium?
The InChIKey is LELPUNBOQMOIIH-UHFFFAOYSA-P. The full InChI is InChI=1S/C14H19N3/c1-4-8-16(9-5-1)10-11-17-12-15-13-6-2-3-7-14(13)17/h2-3,6-7,12H,1,4-5,8-11H2/p+2.
What are the key properties of 3-(2-piperidin-1-ium-1-ylethyl)-1H-benzimidazol-3-ium?
3-(2-piperidin-1-ium-1-ylethyl)-1H-benzimidazol-3-ium has a molecular weight of 231.34 g/mol, XLogP of 0.52, 3 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-piperidin-1-ium-1-ylethyl)-1H-benzimidazol-3-ium is sourced from PubChem (CID 5033514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).