2-heptadecyl-1H-imidazol-1-ium

C20H39N2+ — CID 154312705

IUPAC2-heptadecyl-1H-imidazol-1-ium
SMILESCCCCCCCCCCCCCCCCCC1=NC=C[NH2+]1
InChIInChI=1S/C20H38N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-21-18-19-22-20/h18-19H,2-17H2,1H3,(H,21,22)/p+1
InChIKeyYTWBFUCJVWKCCK-UHFFFAOYSA-O
MW307.55 g/mol
LogP5.69
Rot. Bonds16

About 2-heptadecyl-1H-imidazol-1-ium

2-heptadecyl-1H-imidazol-1-ium (PubChem CID 154312705) has the molecular formula C20H39N2+ and a molecular weight of 307.55 g/mol. Its IUPAC name is 2-heptadecyl-1H-imidazol-1-ium.

Molecular Properties

Compound Name2-heptadecyl-1H-imidazol-1-ium
PubChem CID154312705
Molecular FormulaC20H39N2+
Molecular Weight307.55 g/mol
Exact Mass307.31
IUPAC Name2-heptadecyl-1H-imidazol-1-ium
SMILESCCCCCCCCCCCCCCCCCC1=NC=C[NH2+]1
InChIInChI=1S/C20H38N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-21-18-19-22-20/h18-19H,2-17H2,1H3,(H,21,22)/p+1
InChIKeyYTWBFUCJVWKCCK-UHFFFAOYSA-O
XLogP5.69
TPSA28.97 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.55
LogP ≤ 55.69
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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Related Compounds

2-nonyl-1H-1,3-diazepine
CID 91448328
2-methyl-1-octyl-1H-imidazol-1-ium chloride
CID 66602370
2-hexyl-1-methyl-1H-imidazol-1-ium iodide
CID 66652284
1-hexadecyl-1H-imidazol-1-ium bromide
CID 66717879
2-Dodecyl-1,1-dimethylimidazol-1-ium
CID 67204780
bis(1-decyl-2-methyl-1H-imidazol-1-ium) dichloride
CID 67699621
1-methyl-2-tetradecyl-1H-imidazol-1-ium chloride
CID 68115153
2-methyl-1-tetradecyl-1H-imidazol-1-ium chloride
CID 68449352
2-hexyl-1-methyl-1H-imidazol-1-ium bromide
CID 68779090
2-decyl-1-methyl-1H-imidazol-1-ium bromide
CID 68784001
bis(1-decyl-2-methyl-1H-imidazol-1-ium) dibromide
CID 70269111
1-decyl-2-dodecyl-1H-imidazol-1-ium bromide
CID 70456762

Frequently Asked Questions

What is the IUPAC name of 2-heptadecyl-1H-imidazol-1-ium?
The IUPAC name of 2-heptadecyl-1H-imidazol-1-ium (CID 154312705) is 2-heptadecyl-1H-imidazol-1-ium.
What is the SMILES notation for 2-heptadecyl-1H-imidazol-1-ium?
The canonical SMILES for 2-heptadecyl-1H-imidazol-1-ium is CCCCCCCCCCCCCCCCCC1=NC=C[NH2+]1.
What is the InChIKey of 2-heptadecyl-1H-imidazol-1-ium?
The InChIKey is YTWBFUCJVWKCCK-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H38N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-21-18-19-22-20/h18-19H,2-17H2,1H3,(H,21,22)/p+1.
What are the key properties of 2-heptadecyl-1H-imidazol-1-ium?
2-heptadecyl-1H-imidazol-1-ium has a molecular weight of 307.55 g/mol, XLogP of 5.69, 16 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptadecyl-1H-imidazol-1-ium is sourced from PubChem (CID 154312705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).