1-butyl-3-[[(2R)-2-methylbutoxy]methyl]benzimidazol-3-ium

C17H27N2O+ — CID 124680137

IUPAC1-butyl-3-[[(2R)-2-methylbutoxy]methyl]benzimidazol-3-ium
SMILESCCCCn1c[n+](COC[C@H](C)CC)c2ccccc21
InChIInChI=1S/C17H27N2O/c1-4-6-11-18-13-19(14-20-12-15(3)5-2)17-10-8-7-9-16(17)18/h7-10,13,15H,4-6,11-12,14H2,1-3H3/q+1/t15-/m1/s1
InChIKeyZTAZXDIYROQALU-OAHLLOKOSA-N
MW275.42 g/mol
LogP3.75
Rot. Bonds8

About 1-butyl-3-[[(2R)-2-methylbutoxy]methyl]benzimidazol-3-ium

1-butyl-3-[[(2R)-2-methylbutoxy]methyl]benzimidazol-3-ium (PubChem CID 124680137) has the molecular formula C17H27N2O+ and a molecular weight of 275.42 g/mol. Its IUPAC name is 1-butyl-3-[[(2R)-2-methylbutoxy]methyl]benzimidazol-3-ium.

Molecular Properties

Compound Name1-butyl-3-[[(2R)-2-methylbutoxy]methyl]benzimidazol-3-ium
PubChem CID124680137
Molecular FormulaC17H27N2O+
Molecular Weight275.42 g/mol
Exact Mass275.21
IUPAC Name1-butyl-3-[[(2R)-2-methylbutoxy]methyl]benzimidazol-3-ium
SMILESCCCCn1c[n+](COC[C@H](C)CC)c2ccccc21
InChIInChI=1S/C17H27N2O/c1-4-6-11-18-13-19(14-20-12-15(3)5-2)17-10-8-7-9-16(17)18/h7-10,13,15H,4-6,11-12,14H2,1-3H3/q+1/t15-/m1/s1
InChIKeyZTAZXDIYROQALU-OAHLLOKOSA-N
XLogP3.75
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 53.75
H-Bond Donors ≤ 50
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-(hexadecoxymethyl)benzimidazol-3-ium chloride
CID 10344414
1-butyl-3-[(4-chlorophenyl)methyl]benzimidazol-3-ium
CID 91824736
1,3-di(undecyl)benzimidazol-3-ium
CID 139045147
1-[(4-bromophenyl)methyl]-3-butylbenzimidazol-1-ium bromide
CID 146109937
1-butyl-3-(3-phenoxypropyl)benzimidazol-3-ium bromide
CID 146109935
1-butyl-3-methylbenzimidazol-3-ium bromide
CID 87786122
1-butyl-3-[(3-methoxyphenyl)methyl]benzimidazol-3-ium chloride
CID 66554090
1,3-di(nonyl)benzimidazol-3-ium hexafluorophosphate
CID 139045132
2-(3-butylbenzimidazol-1-ium-1-yl)-1-(4-chlorophenyl)ethanone
CID 3380899
1-(3-methylbut-2-enyl)-3-[3-[3-(3-methylbut-2-enyl)benzimidazol-3-ium-1-yl]propyl]benzimidazol-1-ium
CID 139070007
1-benzyl-3-(butoxymethyl)benzimidazol-1-ium chloride
CID 10640212
1-docosyl-3-methylbenzimidazol-3-ium bromide
CID 118561126

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[[(2R)-2-methylbutoxy]methyl]benzimidazol-3-ium?
The IUPAC name of 1-butyl-3-[[(2R)-2-methylbutoxy]methyl]benzimidazol-3-ium (CID 124680137) is 1-butyl-3-[[(2R)-2-methylbutoxy]methyl]benzimidazol-3-ium.
What is the SMILES notation for 1-butyl-3-[[(2R)-2-methylbutoxy]methyl]benzimidazol-3-ium?
The canonical SMILES for 1-butyl-3-[[(2R)-2-methylbutoxy]methyl]benzimidazol-3-ium is CCCCn1c[n+](COC[C@H](C)CC)c2ccccc21.
What is the InChIKey of 1-butyl-3-[[(2R)-2-methylbutoxy]methyl]benzimidazol-3-ium?
The InChIKey is ZTAZXDIYROQALU-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H27N2O/c1-4-6-11-18-13-19(14-20-12-15(3)5-2)17-10-8-7-9-16(17)18/h7-10,13,15H,4-6,11-12,14H2,1-3H3/q+1/t15-/m1/s1.
What are the key properties of 1-butyl-3-[[(2R)-2-methylbutoxy]methyl]benzimidazol-3-ium?
1-butyl-3-[[(2R)-2-methylbutoxy]methyl]benzimidazol-3-ium has a molecular weight of 275.42 g/mol, XLogP of 3.75, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[[(2R)-2-methylbutoxy]methyl]benzimidazol-3-ium is sourced from PubChem (CID 124680137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).