1,3-didodecyl-2-methyl-1,2-dihydroimidazol-1-ium chloride

C28H57ClN2 — CID 139596742

IUPAC1,3-didodecyl-2-methyl-1,2-dihydroimidazol-1-ium chloride
SMILESCCCCCCCCCCCCN1C=C[NH+](CCCCCCCCCCCC)C1C.[Cl-]
InChIInChI=1S/C28H56N2.ClH/c1-4-6-8-10-12-14-16-18-20-22-24-29-26-27-30(28(29)3)25-23-21-19-17-15-13-11-9-7-5-2;/h26-28H,4-25H2,1-3H3;1H
InChIKeyQDHXZTVBBJXDSF-UHFFFAOYSA-N
MW457.23 g/mol
LogP4.85
Rot. Bonds22

About 1,3-didodecyl-2-methyl-1,2-dihydroimidazol-1-ium chloride

1,3-didodecyl-2-methyl-1,2-dihydroimidazol-1-ium chloride (PubChem CID 139596742) has the molecular formula C28H57ClN2 and a molecular weight of 457.23 g/mol. Its IUPAC name is 1,3-didodecyl-2-methyl-1,2-dihydroimidazol-1-ium chloride.

Molecular Properties

Compound Name1,3-didodecyl-2-methyl-1,2-dihydroimidazol-1-ium chloride
PubChem CID139596742
Molecular FormulaC28H57ClN2
Molecular Weight457.23 g/mol
Exact Mass456.42
IUPAC Name1,3-didodecyl-2-methyl-1,2-dihydroimidazol-1-ium chloride
SMILESCCCCCCCCCCCCN1C=C[NH+](CCCCCCCCCCCC)C1C.[Cl-]
InChIInChI=1S/C28H56N2.ClH/c1-4-6-8-10-12-14-16-18-20-22-24-29-26-27-30(28(29)3)25-23-21-19-17-15-13-11-9-7-5-2;/h26-28H,4-25H2,1-3H3;1H
InChIKeyQDHXZTVBBJXDSF-UHFFFAOYSA-N
XLogP4.85
TPSA7.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds22
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.23
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-didodecyl-2-methyl-1,2-dihydroimidazol-1-ium chloride?
The IUPAC name of 1,3-didodecyl-2-methyl-1,2-dihydroimidazol-1-ium chloride (CID 139596742) is 1,3-didodecyl-2-methyl-1,2-dihydroimidazol-1-ium chloride.
What is the SMILES notation for 1,3-didodecyl-2-methyl-1,2-dihydroimidazol-1-ium chloride?
The canonical SMILES for 1,3-didodecyl-2-methyl-1,2-dihydroimidazol-1-ium chloride is CCCCCCCCCCCCN1C=C[NH+](CCCCCCCCCCCC)C1C.[Cl-].
What is the InChIKey of 1,3-didodecyl-2-methyl-1,2-dihydroimidazol-1-ium chloride?
The InChIKey is QDHXZTVBBJXDSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H56N2.ClH/c1-4-6-8-10-12-14-16-18-20-22-24-29-26-27-30(28(29)3)25-23-21-19-17-15-13-11-9-7-5-2;/h26-28H,4-25H2,1-3H3;1H.
What are the key properties of 1,3-didodecyl-2-methyl-1,2-dihydroimidazol-1-ium chloride?
1,3-didodecyl-2-methyl-1,2-dihydroimidazol-1-ium chloride has a molecular weight of 457.23 g/mol, XLogP of 4.85, 22 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-didodecyl-2-methyl-1,2-dihydroimidazol-1-ium chloride is sourced from PubChem (CID 139596742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).