butyl-diethyl-[2-hydroxy-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxypropyl]azanium

C23H38NO6+ — CID 11168842

IUPACbutyl-diethyl-[2-hydroxy-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxypropyl]azanium
SMILESCCCC[N+](CC)(CC)CC(O)COC(=O)/C=C/c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C23H38NO6/c1-7-10-13-24(8-2,9-3)16-19(25)17-30-22(26)12-11-18-14-20(27-4)23(29-6)21(15-18)28-5/h11-12,14-15,19,25H,7-10,13,16-17H2,1-6H3/q+1/b12-11+
InChIKeyPBXKFAYRKKRYNK-VAWYXSNFSA-N
MW424.56 g/mol
LogP3.29
Rot. Bonds14

About butyl-diethyl-[2-hydroxy-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxypropyl]azanium

butyl-diethyl-[2-hydroxy-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxypropyl]azanium (PubChem CID 11168842) has the molecular formula C23H38NO6+ and a molecular weight of 424.56 g/mol. Its IUPAC name is butyl-diethyl-[2-hydroxy-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxypropyl]azanium.

Molecular Properties

Compound Namebutyl-diethyl-[2-hydroxy-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxypropyl]azanium
PubChem CID11168842
Molecular FormulaC23H38NO6+
Molecular Weight424.56 g/mol
Exact Mass424.27
IUPAC Namebutyl-diethyl-[2-hydroxy-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxypropyl]azanium
SMILESCCCC[N+](CC)(CC)CC(O)COC(=O)/C=C/c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C23H38NO6/c1-7-10-13-24(8-2,9-3)16-19(25)17-30-22(26)12-11-18-14-20(27-4)23(29-6)21(15-18)28-5/h11-12,14-15,19,25H,7-10,13,16-17H2,1-6H3/q+1/b12-11+
InChIKeyPBXKFAYRKKRYNK-VAWYXSNFSA-N
XLogP3.29
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.56
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-phenylprop-2-enoyl]oxypropyl]azanium iodide
CID 11385668
[2-hydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]propyl] pentacosanoate
CID 163029037
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 24530545
(3-acetyloxy-2-hydroxypropyl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 164575623
(E)-1-(3,4,5-trimethoxyphenyl)hex-1-en-3-one
CID 14723786
[2-(4-butylanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 71823147
[(2S)-1-amino-1-oxopropan-2-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 7795100
3-[methyl-[2-[methyl-[3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxypropyl]amino]ethyl]amino]propyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 11714369
[2-(azepan-1-yl)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 6049346
[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 7794985
dodecyl 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 71347266
hexyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 142627715

Frequently Asked Questions

What is the IUPAC name of butyl-diethyl-[2-hydroxy-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxypropyl]azanium?
The IUPAC name of butyl-diethyl-[2-hydroxy-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxypropyl]azanium (CID 11168842) is butyl-diethyl-[2-hydroxy-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxypropyl]azanium.
What is the SMILES notation for butyl-diethyl-[2-hydroxy-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxypropyl]azanium?
The canonical SMILES for butyl-diethyl-[2-hydroxy-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxypropyl]azanium is CCCC[N+](CC)(CC)CC(O)COC(=O)/C=C/c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of butyl-diethyl-[2-hydroxy-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxypropyl]azanium?
The InChIKey is PBXKFAYRKKRYNK-VAWYXSNFSA-N. The full InChI is InChI=1S/C23H38NO6/c1-7-10-13-24(8-2,9-3)16-19(25)17-30-22(26)12-11-18-14-20(27-4)23(29-6)21(15-18)28-5/h11-12,14-15,19,25H,7-10,13,16-17H2,1-6H3/q+1/b12-11+.
What are the key properties of butyl-diethyl-[2-hydroxy-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxypropyl]azanium?
butyl-diethyl-[2-hydroxy-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxypropyl]azanium has a molecular weight of 424.56 g/mol, XLogP of 3.29, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-diethyl-[2-hydroxy-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxypropyl]azanium is sourced from PubChem (CID 11168842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).