1-dodecyl-2-methyl-3-tridecylimidazol-3-ium

C29H57N2+ — CID 87811515

IUPAC1-dodecyl-2-methyl-3-tridecylimidazol-3-ium
SMILESCCCCCCCCCCCCC[n+]1ccn(CCCCCCCCCCCC)c1C
InChIInChI=1S/C29H57N2/c1-4-6-8-10-12-14-16-18-20-22-24-26-31-28-27-30(29(31)3)25-23-21-19-17-15-13-11-9-7-5-2/h27-28H,4-26H2,1-3H3/q+1
InChIKeyMDTSDZPDSSISCR-UHFFFAOYSA-N
MW433.79 g/mol
LogP9.32
Rot. Bonds23

About 1-dodecyl-2-methyl-3-tridecylimidazol-3-ium

1-dodecyl-2-methyl-3-tridecylimidazol-3-ium (PubChem CID 87811515) has the molecular formula C29H57N2+ and a molecular weight of 433.79 g/mol. Its IUPAC name is 1-dodecyl-2-methyl-3-tridecylimidazol-3-ium.

Molecular Properties

Compound Name1-dodecyl-2-methyl-3-tridecylimidazol-3-ium
PubChem CID87811515
Molecular FormulaC29H57N2+
Molecular Weight433.79 g/mol
Exact Mass433.45
IUPAC Name1-dodecyl-2-methyl-3-tridecylimidazol-3-ium
SMILESCCCCCCCCCCCCC[n+]1ccn(CCCCCCCCCCCC)c1C
InChIInChI=1S/C29H57N2/c1-4-6-8-10-12-14-16-18-20-22-24-26-31-28-27-30(29(31)3)25-23-21-19-17-15-13-11-9-7-5-2/h27-28H,4-26H2,1-3H3/q+1
InChIKeyMDTSDZPDSSISCR-UHFFFAOYSA-N
XLogP9.32
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds23
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.79
LogP ≤ 59.32
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-decyl-3-heptyl-2-methylimidazol-3-ium
CID 87808464
1-decyl-3-hexyl-2-methylimidazol-1-ium
CID 87806620
2-methyl-1-pentadecyl-3-pentylimidazol-3-ium
CID 87808754
1-hexadecyl-2-methyl-3-undecylimidazol-3-ium
CID 87808265
1-decyl-2-methyl-3-undecylimidazol-3-ium
CID 87809512
1-hexadecyl-2-methyl-3-octylimidazol-1-ium
CID 87808241
1-decyl-2-methyl-3-octylimidazol-1-ium
CID 87807208
2-methyl-1-nonadecyl-3-tetradecylimidazol-1-ium
CID 87896798
1-heptadecyl-3-hexadecyl-2-methylimidazol-1-ium
CID 87809654
1,3-didecyl-2-methylimidazol-1-ium iodide
CID 140989059
1-butyl-3-dodecyl-2-methylimidazol-3-ium
CID 87805298
1-butyl-2-methyl-3-pentadecylimidazol-3-ium
CID 87809259

Frequently Asked Questions

What is the IUPAC name of 1-dodecyl-2-methyl-3-tridecylimidazol-3-ium?
The IUPAC name of 1-dodecyl-2-methyl-3-tridecylimidazol-3-ium (CID 87811515) is 1-dodecyl-2-methyl-3-tridecylimidazol-3-ium.
What is the SMILES notation for 1-dodecyl-2-methyl-3-tridecylimidazol-3-ium?
The canonical SMILES for 1-dodecyl-2-methyl-3-tridecylimidazol-3-ium is CCCCCCCCCCCCC[n+]1ccn(CCCCCCCCCCCC)c1C.
What is the InChIKey of 1-dodecyl-2-methyl-3-tridecylimidazol-3-ium?
The InChIKey is MDTSDZPDSSISCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H57N2/c1-4-6-8-10-12-14-16-18-20-22-24-26-31-28-27-30(29(31)3)25-23-21-19-17-15-13-11-9-7-5-2/h27-28H,4-26H2,1-3H3/q+1.
What are the key properties of 1-dodecyl-2-methyl-3-tridecylimidazol-3-ium?
1-dodecyl-2-methyl-3-tridecylimidazol-3-ium has a molecular weight of 433.79 g/mol, XLogP of 9.32, 23 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecyl-2-methyl-3-tridecylimidazol-3-ium is sourced from PubChem (CID 87811515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).