butyl-diethyl-[2-hydroxy-3-[(E)-3-phenylprop-2-enoyl]oxypropyl]azanium iodide

C20H32INO3 — CID 11385668

IUPACbutyl-diethyl-[2-hydroxy-3-[(E)-3-phenylprop-2-enoyl]oxypropyl]azanium iodide
SMILESCCCC[N+](CC)(CC)CC(O)COC(=O)/C=C/c1ccccc1.[I-]
InChIInChI=1S/C20H32NO3.HI/c1-4-7-15-21(5-2,6-3)16-19(22)17-24-20(23)14-13-18-11-9-8-10-12-18;/h8-14,19,22H,4-7,15-17H2,1-3H3;1H/q+1;/p-1/b14-13+;
InChIKeyDMYKOKWCWCGRQX-IERUDJENSA-M
MW461.38 g/mol
LogP0.26
Rot. Bonds11

About butyl-diethyl-[2-hydroxy-3-[(E)-3-phenylprop-2-enoyl]oxypropyl]azanium iodide

butyl-diethyl-[2-hydroxy-3-[(E)-3-phenylprop-2-enoyl]oxypropyl]azanium iodide (PubChem CID 11385668) has the molecular formula C20H32INO3 and a molecular weight of 461.38 g/mol. Its IUPAC name is butyl-diethyl-[2-hydroxy-3-[(E)-3-phenylprop-2-enoyl]oxypropyl]azanium iodide.

Molecular Properties

Compound Namebutyl-diethyl-[2-hydroxy-3-[(E)-3-phenylprop-2-enoyl]oxypropyl]azanium iodide
PubChem CID11385668
Molecular FormulaC20H32INO3
Molecular Weight461.38 g/mol
Exact Mass461.14
IUPAC Namebutyl-diethyl-[2-hydroxy-3-[(E)-3-phenylprop-2-enoyl]oxypropyl]azanium iodide
SMILESCCCC[N+](CC)(CC)CC(O)COC(=O)/C=C/c1ccccc1.[I-]
InChIInChI=1S/C20H32NO3.HI/c1-4-7-15-21(5-2,6-3)16-19(22)17-24-20(23)14-13-18-11-9-8-10-12-18;/h8-14,19,22H,4-7,15-17H2,1-3H3;1H/q+1;/p-1/b14-13+;
InChIKeyDMYKOKWCWCGRQX-IERUDJENSA-M
XLogP0.26
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.38
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

butyl-diethyl-[2-hydroxy-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxypropyl]azanium
CID 11168842
triethyl-[2-(3-phenylprop-2-enoyloxy)ethyl]azanium
CID 123772067
2-butylhexyl (E)-3-phenylprop-2-enoate
CID 175008206
[(2S)-2-ethylhexyl] 3-phenylprop-2-enoate
CID 162860672
4-[(E)-3-[4-(hexadecylamino)phenyl]prop-2-enoyl]oxy-3-hydroxybutanoic acid
CID 70543846
2-[(E)-but-2-enoyl]oxyethyl-butyl-ethyl-propylazanium;2-[(E)-but-2-enoyl]oxyethyl-ethyl-dipropylazanium;2-[(E)-but-2-enoyl]oxyethyl-triethylazanium;2-[(E)-but-2-enoyl]oxyethyl-trimethylazanium;butyl-ethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-propylazanium;triethyl-[2-[(E)-3-phenylprop-2-enoyl]oxyethyl]azanium;trimethyl-[2-[(E)-3-phenylprop-2-enoyl]oxyethyl]azanium
CID 162025909
(3-but-2-enoyloxy-2-hydroxypropyl)-triethylazanium iodide
CID 141251217
[2-hydroxy-3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]propyl] 3-(4-hydroxyphenyl)prop-2-enoate
CID 90833706
ethyl-dimethyl-[2-(3-phenylprop-2-enoyloxy)ethyl]azanium
CID 134479452
ethyl acetate;ethyl (E)-3-phenylprop-2-enoate
CID 163289975
[(2S)-2-phenyl-2-[(E)-3-phenylprop-2-enoyl]oxyethyl] (E)-3-phenylprop-2-enoate
CID 138534410
(2-hydroxy-3-oxo-3-phenylpropyl) (E)-3-phenylprop-2-enoate
CID 11197215

Frequently Asked Questions

What is the IUPAC name of butyl-diethyl-[2-hydroxy-3-[(E)-3-phenylprop-2-enoyl]oxypropyl]azanium iodide?
The IUPAC name of butyl-diethyl-[2-hydroxy-3-[(E)-3-phenylprop-2-enoyl]oxypropyl]azanium iodide (CID 11385668) is butyl-diethyl-[2-hydroxy-3-[(E)-3-phenylprop-2-enoyl]oxypropyl]azanium iodide.
What is the SMILES notation for butyl-diethyl-[2-hydroxy-3-[(E)-3-phenylprop-2-enoyl]oxypropyl]azanium iodide?
The canonical SMILES for butyl-diethyl-[2-hydroxy-3-[(E)-3-phenylprop-2-enoyl]oxypropyl]azanium iodide is CCCC[N+](CC)(CC)CC(O)COC(=O)/C=C/c1ccccc1.[I-].
What is the InChIKey of butyl-diethyl-[2-hydroxy-3-[(E)-3-phenylprop-2-enoyl]oxypropyl]azanium iodide?
The InChIKey is DMYKOKWCWCGRQX-IERUDJENSA-M. The full InChI is InChI=1S/C20H32NO3.HI/c1-4-7-15-21(5-2,6-3)16-19(22)17-24-20(23)14-13-18-11-9-8-10-12-18;/h8-14,19,22H,4-7,15-17H2,1-3H3;1H/q+1;/p-1/b14-13+;.
What are the key properties of butyl-diethyl-[2-hydroxy-3-[(E)-3-phenylprop-2-enoyl]oxypropyl]azanium iodide?
butyl-diethyl-[2-hydroxy-3-[(E)-3-phenylprop-2-enoyl]oxypropyl]azanium iodide has a molecular weight of 461.38 g/mol, XLogP of 0.26, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-diethyl-[2-hydroxy-3-[(E)-3-phenylprop-2-enoyl]oxypropyl]azanium iodide is sourced from PubChem (CID 11385668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).