1-butyl-3-(hexadecoxymethyl)benzimidazol-3-ium chloride

C28H49ClN2O — CID 10344414

IUPAC1-butyl-3-(hexadecoxymethyl)benzimidazol-3-ium chloride
SMILESCCCCCCCCCCCCCCCCOC[n+]1cn(CCCC)c2ccccc21.[Cl-]
InChIInChI=1S/C28H49N2O.ClH/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-20-24-31-26-30-25-29(23-6-4-2)27-21-18-19-22-28(27)30;/h18-19,21-22,25H,3-17,20,23-24,26H2,1-2H3;1H/q+1;/p-1
InChIKeyJZQIBEPASUKDAQ-UHFFFAOYSA-M
MW465.17 g/mol
LogP5.19
Rot. Bonds20

About 1-butyl-3-(hexadecoxymethyl)benzimidazol-3-ium chloride

1-butyl-3-(hexadecoxymethyl)benzimidazol-3-ium chloride (PubChem CID 10344414) has the molecular formula C28H49ClN2O and a molecular weight of 465.17 g/mol. Its IUPAC name is 1-butyl-3-(hexadecoxymethyl)benzimidazol-3-ium chloride.

Molecular Properties

Compound Name1-butyl-3-(hexadecoxymethyl)benzimidazol-3-ium chloride
PubChem CID10344414
Molecular FormulaC28H49ClN2O
Molecular Weight465.17 g/mol
Exact Mass464.35
IUPAC Name1-butyl-3-(hexadecoxymethyl)benzimidazol-3-ium chloride
SMILESCCCCCCCCCCCCCCCCOC[n+]1cn(CCCC)c2ccccc21.[Cl-]
InChIInChI=1S/C28H49N2O.ClH/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-20-24-31-26-30-25-29(23-6-4-2)27-21-18-19-22-28(27)30;/h18-19,21-22,25H,3-17,20,23-24,26H2,1-2H3;1H/q+1;/p-1
InChIKeyJZQIBEPASUKDAQ-UHFFFAOYSA-M
XLogP5.19
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.17
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3-[[(2R)-2-methylbutoxy]methyl]benzimidazol-3-ium
CID 124680137
1,3-di(undecyl)benzimidazol-3-ium
CID 139045147
1-benzyl-3-(undecoxymethyl)benzimidazol-1-ium
CID 5163464
1,3-di(nonyl)benzimidazol-3-ium hexafluorophosphate
CID 139045132
1-butyl-3-(3-phenoxypropyl)benzimidazol-3-ium bromide
CID 146109935
1-benzyl-3-(butoxymethyl)benzimidazol-1-ium chloride
CID 10640212
1-docosyl-3-methylbenzimidazol-3-ium bromide
CID 118561126
1-butyl-3-methylbenzimidazol-3-ium bromide
CID 87786122
1-butyl-3-[(4-chlorophenyl)methyl]benzimidazol-3-ium
CID 91824736
1-butyl-3-[(3-methoxyphenyl)methyl]benzimidazol-3-ium chloride
CID 66554090
1-[(4-bromophenyl)methyl]-3-butylbenzimidazol-1-ium bromide
CID 146109937
1-(dodecoxymethyl)-3-dodecyl-2-phenylimidazol-1-ium
CID 10460146

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(hexadecoxymethyl)benzimidazol-3-ium chloride?
The IUPAC name of 1-butyl-3-(hexadecoxymethyl)benzimidazol-3-ium chloride (CID 10344414) is 1-butyl-3-(hexadecoxymethyl)benzimidazol-3-ium chloride.
What is the SMILES notation for 1-butyl-3-(hexadecoxymethyl)benzimidazol-3-ium chloride?
The canonical SMILES for 1-butyl-3-(hexadecoxymethyl)benzimidazol-3-ium chloride is CCCCCCCCCCCCCCCCOC[n+]1cn(CCCC)c2ccccc21.[Cl-].
What is the InChIKey of 1-butyl-3-(hexadecoxymethyl)benzimidazol-3-ium chloride?
The InChIKey is JZQIBEPASUKDAQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H49N2O.ClH/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-20-24-31-26-30-25-29(23-6-4-2)27-21-18-19-22-28(27)30;/h18-19,21-22,25H,3-17,20,23-24,26H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-butyl-3-(hexadecoxymethyl)benzimidazol-3-ium chloride?
1-butyl-3-(hexadecoxymethyl)benzimidazol-3-ium chloride has a molecular weight of 465.17 g/mol, XLogP of 5.19, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(hexadecoxymethyl)benzimidazol-3-ium chloride is sourced from PubChem (CID 10344414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).