benzoic acid;1-methyl-3-nonyl-2H-imidazole

C20H32N2O2 — CID 175229008

IUPACbenzoic acid;1-methyl-3-nonyl-2H-imidazole
SMILESCCCCCCCCCN1C=CN(C)C1.O=C(O)c1ccccc1
InChIInChI=1S/C13H26N2.C7H6O2/c1-3-4-5-6-7-8-9-10-15-12-11-14(2)13-15;8-7(9)6-4-2-1-3-5-6/h11-12H,3-10,13H2,1-2H3;1-5H,(H,8,9)
InChIKeyLVVQUVLPOCHJBD-UHFFFAOYSA-N
MW332.49 g/mol
LogP4.80
Rot. Bonds9

About benzoic acid;1-methyl-3-nonyl-2H-imidazole

benzoic acid;1-methyl-3-nonyl-2H-imidazole (PubChem CID 175229008) has the molecular formula C20H32N2O2 and a molecular weight of 332.49 g/mol. Its IUPAC name is benzoic acid;1-methyl-3-nonyl-2H-imidazole.

Molecular Properties

Compound Namebenzoic acid;1-methyl-3-nonyl-2H-imidazole
PubChem CID175229008
Molecular FormulaC20H32N2O2
Molecular Weight332.49 g/mol
Exact Mass332.25
IUPAC Namebenzoic acid;1-methyl-3-nonyl-2H-imidazole
SMILESCCCCCCCCCN1C=CN(C)C1.O=C(O)c1ccccc1
InChIInChI=1S/C13H26N2.C7H6O2/c1-3-4-5-6-7-8-9-10-15-12-11-14(2)13-15;8-7(9)6-4-2-1-3-5-6/h11-12H,3-10,13H2,1-2H3;1-5H,(H,8,9)
InChIKeyLVVQUVLPOCHJBD-UHFFFAOYSA-N
XLogP4.80
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.49
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(hydroxymethyl)benzoic acid;1-methyl-3-undecyl-2H-imidazole
CID 175228795
benzoic acid;1-ethyl-3-methyl-2H-imidazole
CID 171377191
1-butyl-3-methyl-2H-imidazole;phthalic acid
CID 175355843
1-methyl-3-octyl-2H-imidazole;pyridine-2-carboxylic acid
CID 157351994
1-hexyl-3-methyl-2H-imidazole
CID 18513318
1-methyl-3-nonadecyl-2H-imidazole
CID 69396698
1-methyl-3-octadecyl-2H-imidazole;hydrochloride
CID 173017387
1-methyl-3-tridecyl-2H-imidazole;hydrochloride
CID 175556841
1-methyl-3-octyl-2H-imidazole;hydrate
CID 172807129
1-hexyl-3-methyl-2H-imidazole acetate
CID 162278554
fluoromethane;1-hexyl-3-methyl-2H-imidazole
CID 174715359
1-hexadecyl-3-methyl-2H-imidazole;methanesulfonic acid
CID 174775382

Frequently Asked Questions

What is the IUPAC name of benzoic acid;1-methyl-3-nonyl-2H-imidazole?
The IUPAC name of benzoic acid;1-methyl-3-nonyl-2H-imidazole (CID 175229008) is benzoic acid;1-methyl-3-nonyl-2H-imidazole.
What is the SMILES notation for benzoic acid;1-methyl-3-nonyl-2H-imidazole?
The canonical SMILES for benzoic acid;1-methyl-3-nonyl-2H-imidazole is CCCCCCCCCN1C=CN(C)C1.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;1-methyl-3-nonyl-2H-imidazole?
The InChIKey is LVVQUVLPOCHJBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2.C7H6O2/c1-3-4-5-6-7-8-9-10-15-12-11-14(2)13-15;8-7(9)6-4-2-1-3-5-6/h11-12H,3-10,13H2,1-2H3;1-5H,(H,8,9).
What are the key properties of benzoic acid;1-methyl-3-nonyl-2H-imidazole?
benzoic acid;1-methyl-3-nonyl-2H-imidazole has a molecular weight of 332.49 g/mol, XLogP of 4.80, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;1-methyl-3-nonyl-2H-imidazole is sourced from PubChem (CID 175229008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).