2-(1-propylpyridin-1-ium-3-yl)-1H-benzimidazole

C15H16N3+ — CID 100817783

IUPAC2-(1-propylpyridin-1-ium-3-yl)-1H-benzimidazole
SMILESCCC[n+]1cccc(-c2nc3ccccc3[nH]2)c1
InChIInChI=1S/C15H16N3/c1-2-9-18-10-5-6-12(11-18)15-16-13-7-3-4-8-14(13)17-15/h3-8,10-11H,2,9H2,1H3,(H,16,17)/q+1
InChIKeyJNIMEYOMYFDPCT-UHFFFAOYSA-N
MW238.31 g/mol
LogP2.93
Rot. Bonds3

About 2-(1-propylpyridin-1-ium-3-yl)-1H-benzimidazole

2-(1-propylpyridin-1-ium-3-yl)-1H-benzimidazole (PubChem CID 100817783) has the molecular formula C15H16N3+ and a molecular weight of 238.31 g/mol. Its IUPAC name is 2-(1-propylpyridin-1-ium-3-yl)-1H-benzimidazole.

Molecular Properties

Compound Name2-(1-propylpyridin-1-ium-3-yl)-1H-benzimidazole
PubChem CID100817783
Molecular FormulaC15H16N3+
Molecular Weight238.31 g/mol
Exact Mass238.13
IUPAC Name2-(1-propylpyridin-1-ium-3-yl)-1H-benzimidazole
SMILESCCC[n+]1cccc(-c2nc3ccccc3[nH]2)c1
InChIInChI=1S/C15H16N3/c1-2-9-18-10-5-6-12(11-18)15-16-13-7-3-4-8-14(13)17-15/h3-8,10-11H,2,9H2,1H3,(H,16,17)/q+1
InChIKeyJNIMEYOMYFDPCT-UHFFFAOYSA-N
XLogP2.93
TPSA32.56 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 174639851
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CID 173061121
2-[4-[4-(1H-benzimidazol-2-yl)phenyl]phenyl]-1H-benzimidazole
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CID 139823353
4-(1H-benzimidazol-2-yl)-N,N-diethylbenzenesulfonamide
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2-(3-ethoxyphenyl)-1H-benzimidazole
CID 19224120
2-(3-butylsulfanylphenyl)-1H-benzimidazole
CID 168553699
2-[4-(1H-benzimidazol-2-yl)pyridin-1-ium-1-yl]acetic acid chloride
CID 18529296
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CID 102200427

Frequently Asked Questions

What is the IUPAC name of 2-(1-propylpyridin-1-ium-3-yl)-1H-benzimidazole?
The IUPAC name of 2-(1-propylpyridin-1-ium-3-yl)-1H-benzimidazole (CID 100817783) is 2-(1-propylpyridin-1-ium-3-yl)-1H-benzimidazole.
What is the SMILES notation for 2-(1-propylpyridin-1-ium-3-yl)-1H-benzimidazole?
The canonical SMILES for 2-(1-propylpyridin-1-ium-3-yl)-1H-benzimidazole is CCC[n+]1cccc(-c2nc3ccccc3[nH]2)c1.
What is the InChIKey of 2-(1-propylpyridin-1-ium-3-yl)-1H-benzimidazole?
The InChIKey is JNIMEYOMYFDPCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N3/c1-2-9-18-10-5-6-12(11-18)15-16-13-7-3-4-8-14(13)17-15/h3-8,10-11H,2,9H2,1H3,(H,16,17)/q+1.
What are the key properties of 2-(1-propylpyridin-1-ium-3-yl)-1H-benzimidazole?
2-(1-propylpyridin-1-ium-3-yl)-1H-benzimidazole has a molecular weight of 238.31 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-propylpyridin-1-ium-3-yl)-1H-benzimidazole is sourced from PubChem (CID 100817783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).