2-[(3-butylimidazol-1-ium-1-yl)methyl]-1H-benzimidazole

C15H19N4+ — CID 10332553

IUPAC2-[(3-butylimidazol-1-ium-1-yl)methyl]-1H-benzimidazole
SMILESCCCCn1cc[n+](Cc2nc3ccccc3[nH]2)c1
InChIInChI=1S/C15H19N4/c1-2-3-8-18-9-10-19(12-18)11-15-16-13-6-4-5-7-14(13)17-15/h4-7,9-10,12H,2-3,8,11H2,1H3,(H,16,17)/q+1
InChIKeyNMBPQOFIDFMXLR-UHFFFAOYSA-N
MW255.34 g/mol
LogP2.50
Rot. Bonds5

About 2-[(3-butylimidazol-1-ium-1-yl)methyl]-1H-benzimidazole

2-[(3-butylimidazol-1-ium-1-yl)methyl]-1H-benzimidazole (PubChem CID 10332553) has the molecular formula C15H19N4+ and a molecular weight of 255.34 g/mol. Its IUPAC name is 2-[(3-butylimidazol-1-ium-1-yl)methyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[(3-butylimidazol-1-ium-1-yl)methyl]-1H-benzimidazole
PubChem CID10332553
Molecular FormulaC15H19N4+
Molecular Weight255.34 g/mol
Exact Mass255.16
IUPAC Name2-[(3-butylimidazol-1-ium-1-yl)methyl]-1H-benzimidazole
SMILESCCCCn1cc[n+](Cc2nc3ccccc3[nH]2)c1
InChIInChI=1S/C15H19N4/c1-2-3-8-18-9-10-19(12-18)11-15-16-13-6-4-5-7-14(13)17-15/h4-7,9-10,12H,2-3,8,11H2,1H3,(H,16,17)/q+1
InChIKeyNMBPQOFIDFMXLR-UHFFFAOYSA-N
XLogP2.50
TPSA37.49 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3-[[10-[(3-butylimidazol-1-ium-1-yl)methyl]anthracen-9-yl]methyl]imidazol-3-ium
CID 102468298
1-butyl-3-[[2-[(3-butylimidazol-1-ium-1-yl)methyl]phenyl]methyl]imidazol-3-ium dihexafluorophosphate
CID 139239498
2-docosyl-1H-benzimidazole
CID 141189761
1-[[2-bromo-3-[(3-butylimidazol-1-ium-1-yl)methyl]phenyl]methyl]-3-butylimidazol-1-ium dibromide
CID 56595585
2-(pyrrolo[1,2-a]pyrazin-2-ium-2-ylmethyl)-1H-benzimidazole
CID 10613096
2-heptadecyl-1H-benzimidazole;sulfuric acid
CID 70491996
bis(2-ethyl-1H-benzimidazole);sulfane
CID 68768079
2-(pentoxymethyl)-1H-benzimidazole
CID 139950764
1-benzyl-3-butylimidazol-1-ium;trifluoromethanesulfonate
CID 171853577
1-butyl-3-octylimidazol-3-ium bromide
CID 138617343
N-[3-(1H-benzimidazol-2-yl)propyl]butan-1-amine
CID 83961810
2-(2-decylsulfanylethyl)-1H-benzimidazole
CID 139610484

Frequently Asked Questions

What is the IUPAC name of 2-[(3-butylimidazol-1-ium-1-yl)methyl]-1H-benzimidazole?
The IUPAC name of 2-[(3-butylimidazol-1-ium-1-yl)methyl]-1H-benzimidazole (CID 10332553) is 2-[(3-butylimidazol-1-ium-1-yl)methyl]-1H-benzimidazole.
What is the SMILES notation for 2-[(3-butylimidazol-1-ium-1-yl)methyl]-1H-benzimidazole?
The canonical SMILES for 2-[(3-butylimidazol-1-ium-1-yl)methyl]-1H-benzimidazole is CCCCn1cc[n+](Cc2nc3ccccc3[nH]2)c1.
What is the InChIKey of 2-[(3-butylimidazol-1-ium-1-yl)methyl]-1H-benzimidazole?
The InChIKey is NMBPQOFIDFMXLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N4/c1-2-3-8-18-9-10-19(12-18)11-15-16-13-6-4-5-7-14(13)17-15/h4-7,9-10,12H,2-3,8,11H2,1H3,(H,16,17)/q+1.
What are the key properties of 2-[(3-butylimidazol-1-ium-1-yl)methyl]-1H-benzimidazole?
2-[(3-butylimidazol-1-ium-1-yl)methyl]-1H-benzimidazole has a molecular weight of 255.34 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-butylimidazol-1-ium-1-yl)methyl]-1H-benzimidazole is sourced from PubChem (CID 10332553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).