3-[[1-[(4-bromophenyl)methyl]-3-methylimidazol-1-ium-4-yl]methyl]-2-ethyl-N,4-dihydroxybutanamide bromide

C18H25Br2N3O3 — CID 90678997

IUPAC3-[[1-[(4-bromophenyl)methyl]-3-methylimidazol-1-ium-4-yl]methyl]-2-ethyl-N,4-dihydroxybutanamide bromide
SMILESCCC(C(=O)NO)C(CO)Cc1c[n+](Cc2ccc(Br)cc2)cn1C.[Br-]
InChIInChI=1S/C18H24BrN3O3.BrH/c1-3-17(18(24)20-25)14(11-23)8-16-10-22(12-21(16)2)9-13-4-6-15(19)7-5-13;/h4-7,10,12,14,17,23H,3,8-9,11H2,1-2H3,(H-,20,24,25);1H
InChIKeyWKLDATGIRXRCAS-UHFFFAOYSA-N
MW491.22 g/mol
LogP-1.19
Rot. Bonds8

About 3-[[1-[(4-bromophenyl)methyl]-3-methylimidazol-1-ium-4-yl]methyl]-2-ethyl-N,4-dihydroxybutanamide bromide

3-[[1-[(4-bromophenyl)methyl]-3-methylimidazol-1-ium-4-yl]methyl]-2-ethyl-N,4-dihydroxybutanamide bromide (PubChem CID 90678997) has the molecular formula C18H25Br2N3O3 and a molecular weight of 491.22 g/mol. Its IUPAC name is 3-[[1-[(4-bromophenyl)methyl]-3-methylimidazol-1-ium-4-yl]methyl]-2-ethyl-N,4-dihydroxybutanamide bromide.

Molecular Properties

Compound Name3-[[1-[(4-bromophenyl)methyl]-3-methylimidazol-1-ium-4-yl]methyl]-2-ethyl-N,4-dihydroxybutanamide bromide
PubChem CID90678997
Molecular FormulaC18H25Br2N3O3
Molecular Weight491.22 g/mol
Exact Mass489.03
IUPAC Name3-[[1-[(4-bromophenyl)methyl]-3-methylimidazol-1-ium-4-yl]methyl]-2-ethyl-N,4-dihydroxybutanamide bromide
SMILESCCC(C(=O)NO)C(CO)Cc1c[n+](Cc2ccc(Br)cc2)cn1C.[Br-]
InChIInChI=1S/C18H24BrN3O3.BrH/c1-3-17(18(24)20-25)14(11-23)8-16-10-22(12-21(16)2)9-13-4-6-15(19)7-5-13;/h4-7,10,12,14,17,23H,3,8-9,11H2,1-2H3,(H-,20,24,25);1H
InChIKeyWKLDATGIRXRCAS-UHFFFAOYSA-N
XLogP-1.19
TPSA78.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.22
LogP ≤ 5-1.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(4-bromophenyl)methyl]-3-methylimidazol-1-ium-4-yl]methyl]-2-ethyl-N,4-dihydroxybutanamide bromide?
The IUPAC name of 3-[[1-[(4-bromophenyl)methyl]-3-methylimidazol-1-ium-4-yl]methyl]-2-ethyl-N,4-dihydroxybutanamide bromide (CID 90678997) is 3-[[1-[(4-bromophenyl)methyl]-3-methylimidazol-1-ium-4-yl]methyl]-2-ethyl-N,4-dihydroxybutanamide bromide.
What is the SMILES notation for 3-[[1-[(4-bromophenyl)methyl]-3-methylimidazol-1-ium-4-yl]methyl]-2-ethyl-N,4-dihydroxybutanamide bromide?
The canonical SMILES for 3-[[1-[(4-bromophenyl)methyl]-3-methylimidazol-1-ium-4-yl]methyl]-2-ethyl-N,4-dihydroxybutanamide bromide is CCC(C(=O)NO)C(CO)Cc1c[n+](Cc2ccc(Br)cc2)cn1C.[Br-].
What is the InChIKey of 3-[[1-[(4-bromophenyl)methyl]-3-methylimidazol-1-ium-4-yl]methyl]-2-ethyl-N,4-dihydroxybutanamide bromide?
The InChIKey is WKLDATGIRXRCAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrN3O3.BrH/c1-3-17(18(24)20-25)14(11-23)8-16-10-22(12-21(16)2)9-13-4-6-15(19)7-5-13;/h4-7,10,12,14,17,23H,3,8-9,11H2,1-2H3,(H-,20,24,25);1H.
What are the key properties of 3-[[1-[(4-bromophenyl)methyl]-3-methylimidazol-1-ium-4-yl]methyl]-2-ethyl-N,4-dihydroxybutanamide bromide?
3-[[1-[(4-bromophenyl)methyl]-3-methylimidazol-1-ium-4-yl]methyl]-2-ethyl-N,4-dihydroxybutanamide bromide has a molecular weight of 491.22 g/mol, XLogP of -1.19, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(4-bromophenyl)methyl]-3-methylimidazol-1-ium-4-yl]methyl]-2-ethyl-N,4-dihydroxybutanamide bromide is sourced from PubChem (CID 90678997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).