N-ethyl-2-[3-[2-(ethylamino)-2-oxoethyl]-3-octyl-2H-imidazol-3-ium-1-yl]acetamide tetrafluoroborate

C19H37BF4N4O2 — CID 141096076

IUPACN-ethyl-2-[3-[2-(ethylamino)-2-oxoethyl]-3-octyl-2H-imidazol-3-ium-1-yl]acetamide tetrafluoroborate
SMILESCCCCCCCC[N+]1(CC(=O)NCC)C=CN(CC(=O)NCC)C1.F[B-](F)(F)F
InChIInChI=1S/C19H36N4O2.BF4/c1-4-7-8-9-10-11-13-23(16-19(25)21-6-3)14-12-22(17-23)15-18(24)20-5-2;2-1(3,4)5/h12,14H,4-11,13,15-17H2,1-3H3,(H-,20,21,24,25);/q;-1/p+1
InChIKeyHKXQNEIHTSTCKB-UHFFFAOYSA-O
MW440.34 g/mol
LogP3.48
Rot. Bonds13

About N-ethyl-2-[3-[2-(ethylamino)-2-oxoethyl]-3-octyl-2H-imidazol-3-ium-1-yl]acetamide tetrafluoroborate

N-ethyl-2-[3-[2-(ethylamino)-2-oxoethyl]-3-octyl-2H-imidazol-3-ium-1-yl]acetamide tetrafluoroborate (PubChem CID 141096076) has the molecular formula C19H37BF4N4O2 and a molecular weight of 440.34 g/mol. Its IUPAC name is N-ethyl-2-[3-[2-(ethylamino)-2-oxoethyl]-3-octyl-2H-imidazol-3-ium-1-yl]acetamide tetrafluoroborate.

Molecular Properties

Compound NameN-ethyl-2-[3-[2-(ethylamino)-2-oxoethyl]-3-octyl-2H-imidazol-3-ium-1-yl]acetamide tetrafluoroborate
PubChem CID141096076
Molecular FormulaC19H37BF4N4O2
Molecular Weight440.34 g/mol
Exact Mass440.29
IUPAC NameN-ethyl-2-[3-[2-(ethylamino)-2-oxoethyl]-3-octyl-2H-imidazol-3-ium-1-yl]acetamide tetrafluoroborate
SMILESCCCCCCCC[N+]1(CC(=O)NCC)C=CN(CC(=O)NCC)C1.F[B-](F)(F)F
InChIInChI=1S/C19H36N4O2.BF4/c1-4-7-8-9-10-11-13-23(16-19(25)21-6-3)14-12-22(17-23)15-18(24)20-5-2;2-1(3,4)5/h12,14H,4-11,13,15-17H2,1-3H3,(H-,20,21,24,25);/q;-1/p+1
InChIKeyHKXQNEIHTSTCKB-UHFFFAOYSA-O
XLogP3.48
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.34
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-dibutyl-2H-imidazol-1-ium-1-yl)acetic acid
CID 139327100
2-(1-hexyl-3-methyl-2H-imidazol-1-ium-1-yl)ethanol
CID 175401521
1-ethyl-3-octyl-2H-imidazol-1-ium-1-carboxylic acid
CID 156700753
(3-methyl-1-pentyl-2H-imidazol-1-ium-1-yl)urea
CID 174949136
N-ethylhexadecanamide
CID 18377756
N-ethyltridecanamide
CID 23297417
N-ethylpropanamide tetrafluoroborate
CID 88753462
3-octyl-1-propyl-2H-imidazol-1-ium-1-sulfinic acid
CID 71212326
N-ethyloctadecanamide;octadecanamide
CID 159879248
N-ethyl-2-(pentylamino)acetamide
CID 28569032
1-hexadecyl-3-methyl-2H-imidazole tetrafluoroborate
CID 159038407
3-butyl-1-hexyl-1-(sulfinatoamino)-2H-imidazol-1-ium
CID 174970705

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[3-[2-(ethylamino)-2-oxoethyl]-3-octyl-2H-imidazol-3-ium-1-yl]acetamide tetrafluoroborate?
The IUPAC name of N-ethyl-2-[3-[2-(ethylamino)-2-oxoethyl]-3-octyl-2H-imidazol-3-ium-1-yl]acetamide tetrafluoroborate (CID 141096076) is N-ethyl-2-[3-[2-(ethylamino)-2-oxoethyl]-3-octyl-2H-imidazol-3-ium-1-yl]acetamide tetrafluoroborate.
What is the SMILES notation for N-ethyl-2-[3-[2-(ethylamino)-2-oxoethyl]-3-octyl-2H-imidazol-3-ium-1-yl]acetamide tetrafluoroborate?
The canonical SMILES for N-ethyl-2-[3-[2-(ethylamino)-2-oxoethyl]-3-octyl-2H-imidazol-3-ium-1-yl]acetamide tetrafluoroborate is CCCCCCCC[N+]1(CC(=O)NCC)C=CN(CC(=O)NCC)C1.F[B-](F)(F)F.
What is the InChIKey of N-ethyl-2-[3-[2-(ethylamino)-2-oxoethyl]-3-octyl-2H-imidazol-3-ium-1-yl]acetamide tetrafluoroborate?
The InChIKey is HKXQNEIHTSTCKB-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H36N4O2.BF4/c1-4-7-8-9-10-11-13-23(16-19(25)21-6-3)14-12-22(17-23)15-18(24)20-5-2;2-1(3,4)5/h12,14H,4-11,13,15-17H2,1-3H3,(H-,20,21,24,25);/q;-1/p+1.
What are the key properties of N-ethyl-2-[3-[2-(ethylamino)-2-oxoethyl]-3-octyl-2H-imidazol-3-ium-1-yl]acetamide tetrafluoroborate?
N-ethyl-2-[3-[2-(ethylamino)-2-oxoethyl]-3-octyl-2H-imidazol-3-ium-1-yl]acetamide tetrafluoroborate has a molecular weight of 440.34 g/mol, XLogP of 3.48, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[3-[2-(ethylamino)-2-oxoethyl]-3-octyl-2H-imidazol-3-ium-1-yl]acetamide tetrafluoroborate is sourced from PubChem (CID 141096076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).