3-dodecyl-3-methyl-1,2-dihydrobenzimidazol-3-ium chloride

C20H35ClN2 — CID 70480421

IUPAC3-dodecyl-3-methyl-1,2-dihydrobenzimidazol-3-ium chloride
SMILESCCCCCCCCCCCC[N+]1(C)CNc2ccccc21.[Cl-]
InChIInChI=1S/C20H35N2.ClH/c1-3-4-5-6-7-8-9-10-11-14-17-22(2)18-21-19-15-12-13-16-20(19)22;/h12-13,15-16,21H,3-11,14,17-18H2,1-2H3;1H/q+1;/p-1
InChIKeyZAWODKJJHGWZHU-UHFFFAOYSA-M
MW338.97 g/mol
LogP2.93
Rot. Bonds11

About 3-dodecyl-3-methyl-1,2-dihydrobenzimidazol-3-ium chloride

3-dodecyl-3-methyl-1,2-dihydrobenzimidazol-3-ium chloride (PubChem CID 70480421) has the molecular formula C20H35ClN2 and a molecular weight of 338.97 g/mol. Its IUPAC name is 3-dodecyl-3-methyl-1,2-dihydrobenzimidazol-3-ium chloride.

Molecular Properties

Compound Name3-dodecyl-3-methyl-1,2-dihydrobenzimidazol-3-ium chloride
PubChem CID70480421
Molecular FormulaC20H35ClN2
Molecular Weight338.97 g/mol
Exact Mass338.25
IUPAC Name3-dodecyl-3-methyl-1,2-dihydrobenzimidazol-3-ium chloride
SMILESCCCCCCCCCCCC[N+]1(C)CNc2ccccc21.[Cl-]
InChIInChI=1S/C20H35N2.ClH/c1-3-4-5-6-7-8-9-10-11-14-17-22(2)18-21-19-15-12-13-16-20(19)22;/h12-13,15-16,21H,3-11,14,17-18H2,1-2H3;1H/q+1;/p-1
InChIKeyZAWODKJJHGWZHU-UHFFFAOYSA-M
XLogP2.93
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.97
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

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8-tetradecyl-7-azabicyclo[4.2.0]octa-1,3,5-triene
CID 21292499
1,4-dimethyl-1,4-di(tetradecyl)piperazine-1,4-diium
CID 101485350
fluorobenzene;hexane
CID 158112243
benzene;heptane;hexane;toluene
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CID 162212083

Frequently Asked Questions

What is the IUPAC name of 3-dodecyl-3-methyl-1,2-dihydrobenzimidazol-3-ium chloride?
The IUPAC name of 3-dodecyl-3-methyl-1,2-dihydrobenzimidazol-3-ium chloride (CID 70480421) is 3-dodecyl-3-methyl-1,2-dihydrobenzimidazol-3-ium chloride.
What is the SMILES notation for 3-dodecyl-3-methyl-1,2-dihydrobenzimidazol-3-ium chloride?
The canonical SMILES for 3-dodecyl-3-methyl-1,2-dihydrobenzimidazol-3-ium chloride is CCCCCCCCCCCC[N+]1(C)CNc2ccccc21.[Cl-].
What is the InChIKey of 3-dodecyl-3-methyl-1,2-dihydrobenzimidazol-3-ium chloride?
The InChIKey is ZAWODKJJHGWZHU-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H35N2.ClH/c1-3-4-5-6-7-8-9-10-11-14-17-22(2)18-21-19-15-12-13-16-20(19)22;/h12-13,15-16,21H,3-11,14,17-18H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 3-dodecyl-3-methyl-1,2-dihydrobenzimidazol-3-ium chloride?
3-dodecyl-3-methyl-1,2-dihydrobenzimidazol-3-ium chloride has a molecular weight of 338.97 g/mol, XLogP of 2.93, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dodecyl-3-methyl-1,2-dihydrobenzimidazol-3-ium chloride is sourced from PubChem (CID 70480421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).