1-[4-(2,4-dipentylphenoxy)butyl]-3-methylbenzimidazol-3-ium;hydrochloride

C28H42ClN2O+ — CID 126959089

IUPAC1-[4-(2,4-dipentylphenoxy)butyl]-3-methylbenzimidazol-3-ium;hydrochloride
SMILESCCCCCc1ccc(OCCCCn2c[n+](C)c3ccccc32)c(CCCCC)c1.Cl
InChIInChI=1S/C28H41N2O.ClH/c1-4-6-8-14-24-18-19-28(25(22-24)15-9-7-5-2)31-21-13-12-20-30-23-29(3)26-16-10-11-17-27(26)30;/h10-11,16-19,22-23H,4-9,12-15,20-21H2,1-3H3;1H/q+1;
InChIKeySOOMXQHDOGKCTG-UHFFFAOYSA-N
MW458.11 g/mol
LogP7.21
Rot. Bonds14

About 1-[4-(2,4-dipentylphenoxy)butyl]-3-methylbenzimidazol-3-ium;hydrochloride

1-[4-(2,4-dipentylphenoxy)butyl]-3-methylbenzimidazol-3-ium;hydrochloride (PubChem CID 126959089) has the molecular formula C28H42ClN2O+ and a molecular weight of 458.11 g/mol. Its IUPAC name is 1-[4-(2,4-dipentylphenoxy)butyl]-3-methylbenzimidazol-3-ium;hydrochloride.

Molecular Properties

Compound Name1-[4-(2,4-dipentylphenoxy)butyl]-3-methylbenzimidazol-3-ium;hydrochloride
PubChem CID126959089
Molecular FormulaC28H42ClN2O+
Molecular Weight458.11 g/mol
Exact Mass457.30
IUPAC Name1-[4-(2,4-dipentylphenoxy)butyl]-3-methylbenzimidazol-3-ium;hydrochloride
SMILESCCCCCc1ccc(OCCCCn2c[n+](C)c3ccccc32)c(CCCCC)c1.Cl
InChIInChI=1S/C28H41N2O.ClH/c1-4-6-8-14-24-18-19-28(25(22-24)15-9-7-5-2)31-21-13-12-20-30-23-29(3)26-16-10-11-17-27(26)30;/h10-11,16-19,22-23H,4-9,12-15,20-21H2,1-3H3;1H/q+1;
InChIKeySOOMXQHDOGKCTG-UHFFFAOYSA-N
XLogP7.21
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.11
LogP ≤ 57.21
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-docosyl-3-methylbenzimidazol-3-ium bromide
CID 118561126
1-butyl-3-methylbenzimidazol-3-ium bromide
CID 87786122
1-methyl-3-[4-(3-methylbenzimidazol-3-ium-1-yl)butyl]benzimidazol-1-ium
CID 3790184
1-methyl-3-[3-(3-methylbenzimidazol-3-ium-1-yl)propyl]benzimidazol-1-ium
CID 3815671
1-methyl-3-[3-(3-methylbenzimidazol-3-ium-1-yl)propyl]benzimidazol-1-ium;dihydroiodide
CID 126956999
4-(2,4-dipentylphenoxy)butane-1-sulfonic acid
CID 101315249
1-[4-(2,4-dipentylphenoxy)butyl]-3-methylpyridin-1-ium bromide
CID 45048366
4-(2,4-dioctylphenoxy)butane-1-sulfonic acid
CID 101315717
1-methyl-3-propylbenzimidazol-1-ium hexafluorophosphate
CID 139045228
1-[4-(2,4-dipentylphenoxy)butyl]-5-ethyl-2-methylpyridin-1-ium bromide
CID 45046319
bis(2,4-dipentylphenyl) benzene-1,4-dicarboxylate
CID 70631411
sodium 3-(2,4-diheptylphenoxy)propane-1-sulfonate
CID 101315500

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,4-dipentylphenoxy)butyl]-3-methylbenzimidazol-3-ium;hydrochloride?
The IUPAC name of 1-[4-(2,4-dipentylphenoxy)butyl]-3-methylbenzimidazol-3-ium;hydrochloride (CID 126959089) is 1-[4-(2,4-dipentylphenoxy)butyl]-3-methylbenzimidazol-3-ium;hydrochloride.
What is the SMILES notation for 1-[4-(2,4-dipentylphenoxy)butyl]-3-methylbenzimidazol-3-ium;hydrochloride?
The canonical SMILES for 1-[4-(2,4-dipentylphenoxy)butyl]-3-methylbenzimidazol-3-ium;hydrochloride is CCCCCc1ccc(OCCCCn2c[n+](C)c3ccccc32)c(CCCCC)c1.Cl.
What is the InChIKey of 1-[4-(2,4-dipentylphenoxy)butyl]-3-methylbenzimidazol-3-ium;hydrochloride?
The InChIKey is SOOMXQHDOGKCTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N2O.ClH/c1-4-6-8-14-24-18-19-28(25(22-24)15-9-7-5-2)31-21-13-12-20-30-23-29(3)26-16-10-11-17-27(26)30;/h10-11,16-19,22-23H,4-9,12-15,20-21H2,1-3H3;1H/q+1;.
What are the key properties of 1-[4-(2,4-dipentylphenoxy)butyl]-3-methylbenzimidazol-3-ium;hydrochloride?
1-[4-(2,4-dipentylphenoxy)butyl]-3-methylbenzimidazol-3-ium;hydrochloride has a molecular weight of 458.11 g/mol, XLogP of 7.21, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,4-dipentylphenoxy)butyl]-3-methylbenzimidazol-3-ium;hydrochloride is sourced from PubChem (CID 126959089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).