2-aminobenzoate;1,3-dioctylimidazol-1-ium

C26H43N3O2 — CID 172879335

IUPAC2-aminobenzoate;1,3-dioctylimidazol-1-ium
SMILESCCCCCCCCn1cc[n+](CCCCCCCC)c1.Nc1ccccc1C(=O)[O-]
InChIInChI=1S/C19H37N2.C7H7NO2/c1-3-5-7-9-11-13-15-20-17-18-21(19-20)16-14-12-10-8-6-4-2;8-6-4-2-1-3-5(6)7(9)10/h17-19H,3-16H2,1-2H3;1-4H,8H2,(H,9,10)/q+1;/p-1
InChIKeySUPUWAUDYGJHFO-UHFFFAOYSA-M
MW429.65 g/mol
LogP5.13
Rot. Bonds15

About 2-aminobenzoate;1,3-dioctylimidazol-1-ium

2-aminobenzoate;1,3-dioctylimidazol-1-ium (PubChem CID 172879335) has the molecular formula C26H43N3O2 and a molecular weight of 429.65 g/mol. Its IUPAC name is 2-aminobenzoate;1,3-dioctylimidazol-1-ium.

Molecular Properties

Compound Name2-aminobenzoate;1,3-dioctylimidazol-1-ium
PubChem CID172879335
Molecular FormulaC26H43N3O2
Molecular Weight429.65 g/mol
Exact Mass429.34
IUPAC Name2-aminobenzoate;1,3-dioctylimidazol-1-ium
SMILESCCCCCCCCn1cc[n+](CCCCCCCC)c1.Nc1ccccc1C(=O)[O-]
InChIInChI=1S/C19H37N2.C7H7NO2/c1-3-5-7-9-11-13-15-20-17-18-21(19-20)16-14-12-10-8-6-4-2;8-6-4-2-1-3-5(6)7(9)10/h17-19H,3-16H2,1-2H3;1-4H,8H2,(H,9,10)/q+1;/p-1
InChIKeySUPUWAUDYGJHFO-UHFFFAOYSA-M
XLogP5.13
TPSA74.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.65
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-butyl-1-(4-carboxybenzyl)-1H-5-imidazolylmethylamino]benzoic acid
CID 9978737
3-(1H-imidazol-1-yl)benzoic acid
CID 2795544
2-(2-Methyl-1H-imidazol-1-yl)benzoic acid
CID 24229636
2-(2-Imidazol-1-yl-acetylamino)-benzoic acid methyl ester
CID 674827
Methyl 2-[2-(1-methylimidazol-2-ylthio)acetylamino]benzoate
CID 3000070
2-[[2-Butyl-3-[(4-carboxyphenyl)methyl]-5-tritioimidazol-4-yl]methylamino]benzoic acid
CID 71456183
Methyl 2-[[2-[4-(aminomethyl)anilino]imidazo[1,2-a][1,3,5]triazin-4-yl]amino]benzoate
CID 118725441
Methyl 2-[[4-[4-(aminomethyl)anilino]imidazo[1,2-a][1,3,5]triazin-2-yl]amino]benzoate
CID 118725442
2-(1H-Imidazol-1-yl)benzoic acid
CID 2795545
1-Ethyl-3-methylimidazolium benzoate
CID 11379267
Ethyl 2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoate
CID 2999730
4-((2-(1H-imidazol-1-yl)ethyl)amino)benzoic acid
CID 13750115

Frequently Asked Questions

What is the IUPAC name of 2-aminobenzoate;1,3-dioctylimidazol-1-ium?
The IUPAC name of 2-aminobenzoate;1,3-dioctylimidazol-1-ium (CID 172879335) is 2-aminobenzoate;1,3-dioctylimidazol-1-ium.
What is the SMILES notation for 2-aminobenzoate;1,3-dioctylimidazol-1-ium?
The canonical SMILES for 2-aminobenzoate;1,3-dioctylimidazol-1-ium is CCCCCCCCn1cc[n+](CCCCCCCC)c1.Nc1ccccc1C(=O)[O-].
What is the InChIKey of 2-aminobenzoate;1,3-dioctylimidazol-1-ium?
The InChIKey is SUPUWAUDYGJHFO-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H37N2.C7H7NO2/c1-3-5-7-9-11-13-15-20-17-18-21(19-20)16-14-12-10-8-6-4-2;8-6-4-2-1-3-5(6)7(9)10/h17-19H,3-16H2,1-2H3;1-4H,8H2,(H,9,10)/q+1;/p-1.
What are the key properties of 2-aminobenzoate;1,3-dioctylimidazol-1-ium?
2-aminobenzoate;1,3-dioctylimidazol-1-ium has a molecular weight of 429.65 g/mol, XLogP of 5.13, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminobenzoate;1,3-dioctylimidazol-1-ium is sourced from PubChem (CID 172879335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).