1,3-didodecyl-4,5-dihydroimidazol-1-ium

C27H55N2+ — CID 91234193

IUPAC1,3-didodecyl-4,5-dihydroimidazol-1-ium
SMILESCCCCCCCCCCCCN1C=[N+](CCCCCCCCCCCC)CC1
InChIInChI=1S/C27H55N2/c1-3-5-7-9-11-13-15-17-19-21-23-28-25-26-29(27-28)24-22-20-18-16-14-12-10-8-6-4-2/h27H,3-26H2,1-2H3/q+1
InChIKeyBWHHPZSSDUXIKK-UHFFFAOYSA-N
MW407.75 g/mol
LogP8.18
Rot. Bonds22

About 1,3-didodecyl-4,5-dihydroimidazol-1-ium

1,3-didodecyl-4,5-dihydroimidazol-1-ium (PubChem CID 91234193) has the molecular formula C27H55N2+ and a molecular weight of 407.75 g/mol. Its IUPAC name is 1,3-didodecyl-4,5-dihydroimidazol-1-ium.

Molecular Properties

Compound Name1,3-didodecyl-4,5-dihydroimidazol-1-ium
PubChem CID91234193
Molecular FormulaC27H55N2+
Molecular Weight407.75 g/mol
Exact Mass407.44
IUPAC Name1,3-didodecyl-4,5-dihydroimidazol-1-ium
SMILESCCCCCCCCCCCCN1C=[N+](CCCCCCCCCCCC)CC1
InChIInChI=1S/C27H55N2/c1-3-5-7-9-11-13-15-17-19-21-23-28-25-26-29(27-28)24-22-20-18-16-14-12-10-8-6-4-2/h27H,3-26H2,1-2H3/q+1
InChIKeyBWHHPZSSDUXIKK-UHFFFAOYSA-N
XLogP8.18
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds22
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.75
LogP ≤ 58.18
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-ethyl-3-nonadecyl-4,5-dihydroimidazol-3-ium;heptadecane;bromide
CID 67791889
1-methyl-3-octyl-4,5-dihydroimidazol-1-ium
CID 15520754
CID 177073534
CID 177073534
1-pentadecyl-3-tridecyl-2H-imidazole
CID 69396629
1-hexadecyl-3-octadecyl-2H-imidazole
CID 68970156
1-heptyl-3-nonyl-2H-imidazole
CID 69393199
1-nonyl-3-undecyl-2H-imidazole
CID 69391482
1-dodecyl-3-octadecyl-2H-imidazole
CID 68899578
1-octyl-3-undecyl-2H-imidazole
CID 69389433
1-hexyl-3-nonadecyl-2H-imidazole
CID 69396204
1,3-di(nonyl)-2H-imidazole
CID 69395396
1-hexyl-3-octadecyl-2H-imidazole
CID 68966514

Frequently Asked Questions

What is the IUPAC name of 1,3-didodecyl-4,5-dihydroimidazol-1-ium?
The IUPAC name of 1,3-didodecyl-4,5-dihydroimidazol-1-ium (CID 91234193) is 1,3-didodecyl-4,5-dihydroimidazol-1-ium.
What is the SMILES notation for 1,3-didodecyl-4,5-dihydroimidazol-1-ium?
The canonical SMILES for 1,3-didodecyl-4,5-dihydroimidazol-1-ium is CCCCCCCCCCCCN1C=[N+](CCCCCCCCCCCC)CC1.
What is the InChIKey of 1,3-didodecyl-4,5-dihydroimidazol-1-ium?
The InChIKey is BWHHPZSSDUXIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H55N2/c1-3-5-7-9-11-13-15-17-19-21-23-28-25-26-29(27-28)24-22-20-18-16-14-12-10-8-6-4-2/h27H,3-26H2,1-2H3/q+1.
What are the key properties of 1,3-didodecyl-4,5-dihydroimidazol-1-ium?
1,3-didodecyl-4,5-dihydroimidazol-1-ium has a molecular weight of 407.75 g/mol, XLogP of 8.18, 22 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-didodecyl-4,5-dihydroimidazol-1-ium is sourced from PubChem (CID 91234193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).