[4-(2-butyloctoxycarbonyl)phenyl]methyl-(1-hydroxyethyl)-dimethylazanium

C24H42NO3+ — CID 57162347

IUPAC[4-(2-butyloctoxycarbonyl)phenyl]methyl-(1-hydroxyethyl)-dimethylazanium
SMILESCCCCCCC(CCCC)COC(=O)c1ccc(C[N+](C)(C)C(C)O)cc1
InChIInChI=1S/C24H42NO3/c1-6-8-10-11-13-22(12-9-7-2)19-28-24(27)23-16-14-21(15-17-23)18-25(4,5)20(3)26/h14-17,20,22,26H,6-13,18-19H2,1-5H3/q+1
InChIKeyWSSJOBOMRUEDMW-UHFFFAOYSA-N
MW392.60 g/mol
LogP5.53
Rot. Bonds14

About [4-(2-butyloctoxycarbonyl)phenyl]methyl-(1-hydroxyethyl)-dimethylazanium

[4-(2-butyloctoxycarbonyl)phenyl]methyl-(1-hydroxyethyl)-dimethylazanium (PubChem CID 57162347) has the molecular formula C24H42NO3+ and a molecular weight of 392.60 g/mol. Its IUPAC name is [4-(2-butyloctoxycarbonyl)phenyl]methyl-(1-hydroxyethyl)-dimethylazanium.

Molecular Properties

Compound Name[4-(2-butyloctoxycarbonyl)phenyl]methyl-(1-hydroxyethyl)-dimethylazanium
PubChem CID57162347
Molecular FormulaC24H42NO3+
Molecular Weight392.60 g/mol
Exact Mass392.32
IUPAC Name[4-(2-butyloctoxycarbonyl)phenyl]methyl-(1-hydroxyethyl)-dimethylazanium
SMILESCCCCCCC(CCCC)COC(=O)c1ccc(C[N+](C)(C)C(C)O)cc1
InChIInChI=1S/C24H42NO3/c1-6-8-10-11-13-22(12-9-7-2)19-28-24(27)23-16-14-21(15-17-23)18-25(4,5)20(3)26/h14-17,20,22,26H,6-13,18-19H2,1-5H3/q+1
InChIKeyWSSJOBOMRUEDMW-UHFFFAOYSA-N
XLogP5.53
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.60
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-decyltetradecyl 4-hydroxybenzoate
CID 22356700
2-(benzoyloxymethyl)heptyl benzoate
CID 66728228
bis(2-ethylhexyl) benzene-1,4-dicarboxylate;2-methylpropan-1-ol
CID 157421675
2-butylnonyl 5-methylfuran-2-carboxylate
CID 169048234
2-ethylhexyl 4-(nonylamino)benzoate
CID 152623019
2-ethylhexyl 4-formylbenzoate
CID 138566584
2-methylpentyl 4-butylbenzoate
CID 91723771
2-ethylhexyl 4-fluorobenzoate
CID 579252
2-methylbutyl 4-(4-octylphenyl)benzoate
CID 2851943
1-O-butyl 3-O-(7-methyloctyl) benzene-1,3-dicarboxylate;1-O-butyl 3-O-(2-propylheptyl) benzene-1,3-dicarboxylate;3-O-(2-ethylhexyl) 1-O-(7-methyloctyl) benzene-1,3-dicarboxylate;1-O-(2-ethylhexyl) 3-O-(2-propylheptyl) benzene-1,3-dicarboxylate;1-O-(7-methyloctyl) 3-O-(2-propylheptyl) benzene-1,3-dicarboxylate
CID 158448860
1-O-hexyl 4-O-(2-methylpropyl) benzene-1,4-dicarboxylate
CID 91737049
4-O-(2-methylpropyl) 1-O-tetradecyl benzene-1,4-dicarboxylate
CID 91735835

Frequently Asked Questions

What is the IUPAC name of [4-(2-butyloctoxycarbonyl)phenyl]methyl-(1-hydroxyethyl)-dimethylazanium?
The IUPAC name of [4-(2-butyloctoxycarbonyl)phenyl]methyl-(1-hydroxyethyl)-dimethylazanium (CID 57162347) is [4-(2-butyloctoxycarbonyl)phenyl]methyl-(1-hydroxyethyl)-dimethylazanium.
What is the SMILES notation for [4-(2-butyloctoxycarbonyl)phenyl]methyl-(1-hydroxyethyl)-dimethylazanium?
The canonical SMILES for [4-(2-butyloctoxycarbonyl)phenyl]methyl-(1-hydroxyethyl)-dimethylazanium is CCCCCCC(CCCC)COC(=O)c1ccc(C[N+](C)(C)C(C)O)cc1.
What is the InChIKey of [4-(2-butyloctoxycarbonyl)phenyl]methyl-(1-hydroxyethyl)-dimethylazanium?
The InChIKey is WSSJOBOMRUEDMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42NO3/c1-6-8-10-11-13-22(12-9-7-2)19-28-24(27)23-16-14-21(15-17-23)18-25(4,5)20(3)26/h14-17,20,22,26H,6-13,18-19H2,1-5H3/q+1.
What are the key properties of [4-(2-butyloctoxycarbonyl)phenyl]methyl-(1-hydroxyethyl)-dimethylazanium?
[4-(2-butyloctoxycarbonyl)phenyl]methyl-(1-hydroxyethyl)-dimethylazanium has a molecular weight of 392.60 g/mol, XLogP of 5.53, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-butyloctoxycarbonyl)phenyl]methyl-(1-hydroxyethyl)-dimethylazanium is sourced from PubChem (CID 57162347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).