4-methyl-1-methylidene-2,5-di(undecan-2-yl)imidazol-1-ium

C27H51N2+ — CID 69341949

IUPAC4-methyl-1-methylidene-2,5-di(undecan-2-yl)imidazol-1-ium
SMILESC=[N+]1C(C(C)CCCCCCCCC)=NC(C)=C1C(C)CCCCCCCCC
InChIInChI=1S/C27H51N2/c1-7-9-11-13-15-17-19-21-23(3)26-25(5)28-27(29(26)6)24(4)22-20-18-16-14-12-10-8-2/h23-24H,6-22H2,1-5H3/q+1
InChIKeyAKRKCTWFRDGIAP-UHFFFAOYSA-N
MW403.72 g/mol
LogP8.90
Rot. Bonds18

About 4-methyl-1-methylidene-2,5-di(undecan-2-yl)imidazol-1-ium

4-methyl-1-methylidene-2,5-di(undecan-2-yl)imidazol-1-ium (PubChem CID 69341949) has the molecular formula C27H51N2+ and a molecular weight of 403.72 g/mol. Its IUPAC name is 4-methyl-1-methylidene-2,5-di(undecan-2-yl)imidazol-1-ium.

Molecular Properties

Compound Name4-methyl-1-methylidene-2,5-di(undecan-2-yl)imidazol-1-ium
PubChem CID69341949
Molecular FormulaC27H51N2+
Molecular Weight403.72 g/mol
Exact Mass403.40
IUPAC Name4-methyl-1-methylidene-2,5-di(undecan-2-yl)imidazol-1-ium
SMILESC=[N+]1C(C(C)CCCCCCCCC)=NC(C)=C1C(C)CCCCCCCCC
InChIInChI=1S/C27H51N2/c1-7-9-11-13-15-17-19-21-23(3)26-25(5)28-27(29(26)6)24(4)22-20-18-16-14-12-10-8-2/h23-24H,6-22H2,1-5H3/q+1
InChIKeyAKRKCTWFRDGIAP-UHFFFAOYSA-N
XLogP8.90
TPSA15.37 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.72
LogP ≤ 58.90
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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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-methylidene-2,5-di(undecan-2-yl)imidazol-1-ium?
The IUPAC name of 4-methyl-1-methylidene-2,5-di(undecan-2-yl)imidazol-1-ium (CID 69341949) is 4-methyl-1-methylidene-2,5-di(undecan-2-yl)imidazol-1-ium.
What is the SMILES notation for 4-methyl-1-methylidene-2,5-di(undecan-2-yl)imidazol-1-ium?
The canonical SMILES for 4-methyl-1-methylidene-2,5-di(undecan-2-yl)imidazol-1-ium is C=[N+]1C(C(C)CCCCCCCCC)=NC(C)=C1C(C)CCCCCCCCC.
What is the InChIKey of 4-methyl-1-methylidene-2,5-di(undecan-2-yl)imidazol-1-ium?
The InChIKey is AKRKCTWFRDGIAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H51N2/c1-7-9-11-13-15-17-19-21-23(3)26-25(5)28-27(29(26)6)24(4)22-20-18-16-14-12-10-8-2/h23-24H,6-22H2,1-5H3/q+1.
What are the key properties of 4-methyl-1-methylidene-2,5-di(undecan-2-yl)imidazol-1-ium?
4-methyl-1-methylidene-2,5-di(undecan-2-yl)imidazol-1-ium has a molecular weight of 403.72 g/mol, XLogP of 8.90, 18 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-methylidene-2,5-di(undecan-2-yl)imidazol-1-ium is sourced from PubChem (CID 69341949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).