2-heptadecyl-1,1-dipropyl-4,5-dihydroimidazol-1-ium

C26H53N2+ — CID 20748337

IUPAC2-heptadecyl-1,1-dipropyl-4,5-dihydroimidazol-1-ium
SMILESCCCCCCCCCCCCCCCCCC1=NCC[N+]1(CCC)CCC
InChIInChI=1S/C26H53N2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-27-22-25-28(26,23-5-2)24-6-3/h4-25H2,1-3H3/q+1
InChIKeyZCJNVAFGOXUCCG-UHFFFAOYSA-N
MW393.72 g/mol
LogP8.30
Rot. Bonds20

About 2-heptadecyl-1,1-dipropyl-4,5-dihydroimidazol-1-ium

2-heptadecyl-1,1-dipropyl-4,5-dihydroimidazol-1-ium (PubChem CID 20748337) has the molecular formula C26H53N2+ and a molecular weight of 393.72 g/mol. Its IUPAC name is 2-heptadecyl-1,1-dipropyl-4,5-dihydroimidazol-1-ium.

Molecular Properties

Compound Name2-heptadecyl-1,1-dipropyl-4,5-dihydroimidazol-1-ium
PubChem CID20748337
Molecular FormulaC26H53N2+
Molecular Weight393.72 g/mol
Exact Mass393.42
IUPAC Name2-heptadecyl-1,1-dipropyl-4,5-dihydroimidazol-1-ium
SMILESCCCCCCCCCCCCCCCCCC1=NCC[N+]1(CCC)CCC
InChIInChI=1S/C26H53N2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-27-22-25-28(26,23-5-2)24-6-3/h4-25H2,1-3H3/q+1
InChIKeyZCJNVAFGOXUCCG-UHFFFAOYSA-N
XLogP8.30
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.72
LogP ≤ 58.30
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_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-heptadecyl-1,1-dipropyl-4,5-dihydroimidazol-1-ium?
The IUPAC name of 2-heptadecyl-1,1-dipropyl-4,5-dihydroimidazol-1-ium (CID 20748337) is 2-heptadecyl-1,1-dipropyl-4,5-dihydroimidazol-1-ium.
What is the SMILES notation for 2-heptadecyl-1,1-dipropyl-4,5-dihydroimidazol-1-ium?
The canonical SMILES for 2-heptadecyl-1,1-dipropyl-4,5-dihydroimidazol-1-ium is CCCCCCCCCCCCCCCCCC1=NCC[N+]1(CCC)CCC.
What is the InChIKey of 2-heptadecyl-1,1-dipropyl-4,5-dihydroimidazol-1-ium?
The InChIKey is ZCJNVAFGOXUCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H53N2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-27-22-25-28(26,23-5-2)24-6-3/h4-25H2,1-3H3/q+1.
What are the key properties of 2-heptadecyl-1,1-dipropyl-4,5-dihydroimidazol-1-ium?
2-heptadecyl-1,1-dipropyl-4,5-dihydroimidazol-1-ium has a molecular weight of 393.72 g/mol, XLogP of 8.30, 20 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptadecyl-1,1-dipropyl-4,5-dihydroimidazol-1-ium is sourced from PubChem (CID 20748337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).