1,3-di(undecyl)benzimidazol-3-ium

C29H51N2+ — CID 139045147

IUPAC1,3-di(undecyl)benzimidazol-3-ium
SMILESCCCCCCCCCCCn1c[n+](CCCCCCCCCCC)c2ccccc21
InChIInChI=1S/C29H51N2/c1-3-5-7-9-11-13-15-17-21-25-30-27-31(29-24-20-19-23-28(29)30)26-22-18-16-14-12-10-8-6-4-2/h19-20,23-24,27H,3-18,21-22,25-26H2,1-2H3/q+1
InChIKeyHISDCCCRFGNPOY-UHFFFAOYSA-N
MW427.74 g/mol
LogP8.99
Rot. Bonds20

About 1,3-di(undecyl)benzimidazol-3-ium

1,3-di(undecyl)benzimidazol-3-ium (PubChem CID 139045147) has the molecular formula C29H51N2+ and a molecular weight of 427.74 g/mol. Its IUPAC name is 1,3-di(undecyl)benzimidazol-3-ium.

Molecular Properties

Compound Name1,3-di(undecyl)benzimidazol-3-ium
PubChem CID139045147
Molecular FormulaC29H51N2+
Molecular Weight427.74 g/mol
Exact Mass427.40
IUPAC Name1,3-di(undecyl)benzimidazol-3-ium
SMILESCCCCCCCCCCCn1c[n+](CCCCCCCCCCC)c2ccccc21
InChIInChI=1S/C29H51N2/c1-3-5-7-9-11-13-15-17-21-25-30-27-31(29-24-20-19-23-28(29)30)26-22-18-16-14-12-10-8-6-4-2/h19-20,23-24,27H,3-18,21-22,25-26H2,1-2H3/q+1
InChIKeyHISDCCCRFGNPOY-UHFFFAOYSA-N
XLogP8.99
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.74
LogP ≤ 58.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

1,3-di(nonyl)benzimidazol-3-ium hexafluorophosphate
CID 139045132
1-docosyl-3-methylbenzimidazol-3-ium bromide
CID 118561126
1-butyl-3-(3-phenoxypropyl)benzimidazol-3-ium bromide
CID 146109935
1-butyl-3-(hexadecoxymethyl)benzimidazol-3-ium chloride
CID 10344414
5,6-dimethyl-1,3-di(nonyl)benzimidazol-3-ium
CID 3888461
6-(3-ethylbenzimidazol-1-ium-1-yl)hexan-1-ol bromide
CID 89439356
1-[4-(benzimidazol-1-yl)butyl]-3-[3-[3-[4-(benzimidazol-1-yl)butyl]benzimidazol-1-ium-1-yl]propyl]benzimidazol-3-ium
CID 11693606
1-methyl-3-[6-(3-methylbenzimidazol-3-ium-1-yl)hexyl]benzimidazol-1-ium
CID 24809001
1-butyl-3-[(4-chlorophenyl)methyl]benzimidazol-3-ium
CID 91824736
1-[4-(benzimidazol-1-yl)butyl]-3-[3-[3-[4-(benzimidazol-1-yl)butyl]benzimidazol-1-ium-1-yl]propyl]benzimidazol-3-ium diiodide
CID 11693605
1-hexadecyl-3-[6-(3-hexadecylbenzimidazol-3-ium-1-yl)-2-pyridinyl]benzimidazol-1-ium dibromide
CID 25068115
1-butyl-3-methylbenzimidazol-3-ium bromide
CID 87786122

Frequently Asked Questions

What is the IUPAC name of 1,3-di(undecyl)benzimidazol-3-ium?
The IUPAC name of 1,3-di(undecyl)benzimidazol-3-ium (CID 139045147) is 1,3-di(undecyl)benzimidazol-3-ium.
What is the SMILES notation for 1,3-di(undecyl)benzimidazol-3-ium?
The canonical SMILES for 1,3-di(undecyl)benzimidazol-3-ium is CCCCCCCCCCCn1c[n+](CCCCCCCCCCC)c2ccccc21.
What is the InChIKey of 1,3-di(undecyl)benzimidazol-3-ium?
The InChIKey is HISDCCCRFGNPOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H51N2/c1-3-5-7-9-11-13-15-17-21-25-30-27-31(29-24-20-19-23-28(29)30)26-22-18-16-14-12-10-8-6-4-2/h19-20,23-24,27H,3-18,21-22,25-26H2,1-2H3/q+1.
What are the key properties of 1,3-di(undecyl)benzimidazol-3-ium?
1,3-di(undecyl)benzimidazol-3-ium has a molecular weight of 427.74 g/mol, XLogP of 8.99, 20 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-di(undecyl)benzimidazol-3-ium is sourced from PubChem (CID 139045147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).