2-[2-[(E)-3-[4-(hydroxymethyl)phenyl]prop-2-enoyl]oxypropoxy]ethyl-[2-[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxypropoxy]ethyl]-dimethylazanium

C32H44NO8+ — CID 153278287

IUPAC2-[2-[(E)-3-[4-(hydroxymethyl)phenyl]prop-2-enoyl]oxypropoxy]ethyl-[2-[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxypropoxy]ethyl]-dimethylazanium
SMILESCOc1ccc(/C=C/C(=O)OC(C)COCC[N+](C)(C)CCOCC(C)OC(=O)/C=C/c2ccc(CO)cc2)cc1
InChIInChI=1S/C32H44NO8/c1-25(40-31(35)16-12-27-6-8-29(22-34)9-7-27)23-38-20-18-33(3,4)19-21-39-24-26(2)41-32(36)17-13-28-10-14-30(37-5)15-11-28/h6-17,25-26,34H,18-24H2,1-5H3/q+1/b16-12+,17-13+
InChIKeyIXNQCHAJPAABGI-UNZYHPAISA-N
MW570.70 g/mol
LogP3.89
Rot. Bonds18

About 2-[2-[(E)-3-[4-(hydroxymethyl)phenyl]prop-2-enoyl]oxypropoxy]ethyl-[2-[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxypropoxy]ethyl]-dimethylazanium

2-[2-[(E)-3-[4-(hydroxymethyl)phenyl]prop-2-enoyl]oxypropoxy]ethyl-[2-[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxypropoxy]ethyl]-dimethylazanium (PubChem CID 153278287) has the molecular formula C32H44NO8+ and a molecular weight of 570.70 g/mol. Its IUPAC name is 2-[2-[(E)-3-[4-(hydroxymethyl)phenyl]prop-2-enoyl]oxypropoxy]ethyl-[2-[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxypropoxy]ethyl]-dimethylazanium.

Molecular Properties

Compound Name2-[2-[(E)-3-[4-(hydroxymethyl)phenyl]prop-2-enoyl]oxypropoxy]ethyl-[2-[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxypropoxy]ethyl]-dimethylazanium
PubChem CID153278287
Molecular FormulaC32H44NO8+
Molecular Weight570.70 g/mol
Exact Mass570.31
IUPAC Name2-[2-[(E)-3-[4-(hydroxymethyl)phenyl]prop-2-enoyl]oxypropoxy]ethyl-[2-[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxypropoxy]ethyl]-dimethylazanium
SMILESCOc1ccc(/C=C/C(=O)OC(C)COCC[N+](C)(C)CCOCC(C)OC(=O)/C=C/c2ccc(CO)cc2)cc1
InChIInChI=1S/C32H44NO8/c1-25(40-31(35)16-12-27-6-8-29(22-34)9-7-27)23-38-20-18-33(3,4)19-21-39-24-26(2)41-32(36)17-13-28-10-14-30(37-5)15-11-28/h6-17,25-26,34H,18-24H2,1-5H3/q+1/b16-12+,17-13+
InChIKeyIXNQCHAJPAABGI-UNZYHPAISA-N
XLogP3.89
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.70
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[2-[(E)-3-[4-(hydroxymethyl)phenyl]prop-2-enoyl]oxypropoxy]ethyl-[2-[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxypropoxy]ethyl]-dimethylazanium with MolForge

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Related Compounds

[(2S)-2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxypropyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 93483150
1-methoxypropan-2-yl (E)-3-phenylprop-2-enoate
CID 175028652
3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propyl-[2-[2-[3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propyl-dimethylazaniumyl]ethoxy]ethyl]-dimethylazanium
CID 22141787
(1,4-dihydroxy-3-oxobutan-2-yl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 16661967
3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propyl-[2-[2-[3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propyl-dimethylazaniumyl]ethoxy]ethyl]-dimethylazanium dichloride
CID 22141786
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 7187421
methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 641297
(4-methoxyphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 774853
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7867947
methyl 3-[4-(hydroxymethyl)phenyl]prop-2-eneperoxoate
CID 89277530
propan-2-yl 3-(4-propan-2-yloxyphenyl)prop-2-enoate
CID 140807731
methoxycarbonyl 3-(4-methoxyphenyl)prop-2-enoate
CID 54117428

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-3-[4-(hydroxymethyl)phenyl]prop-2-enoyl]oxypropoxy]ethyl-[2-[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxypropoxy]ethyl]-dimethylazanium?
The IUPAC name of 2-[2-[(E)-3-[4-(hydroxymethyl)phenyl]prop-2-enoyl]oxypropoxy]ethyl-[2-[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxypropoxy]ethyl]-dimethylazanium (CID 153278287) is 2-[2-[(E)-3-[4-(hydroxymethyl)phenyl]prop-2-enoyl]oxypropoxy]ethyl-[2-[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxypropoxy]ethyl]-dimethylazanium.
What is the SMILES notation for 2-[2-[(E)-3-[4-(hydroxymethyl)phenyl]prop-2-enoyl]oxypropoxy]ethyl-[2-[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxypropoxy]ethyl]-dimethylazanium?
The canonical SMILES for 2-[2-[(E)-3-[4-(hydroxymethyl)phenyl]prop-2-enoyl]oxypropoxy]ethyl-[2-[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxypropoxy]ethyl]-dimethylazanium is COc1ccc(/C=C/C(=O)OC(C)COCC[N+](C)(C)CCOCC(C)OC(=O)/C=C/c2ccc(CO)cc2)cc1.
What is the InChIKey of 2-[2-[(E)-3-[4-(hydroxymethyl)phenyl]prop-2-enoyl]oxypropoxy]ethyl-[2-[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxypropoxy]ethyl]-dimethylazanium?
The InChIKey is IXNQCHAJPAABGI-UNZYHPAISA-N. The full InChI is InChI=1S/C32H44NO8/c1-25(40-31(35)16-12-27-6-8-29(22-34)9-7-27)23-38-20-18-33(3,4)19-21-39-24-26(2)41-32(36)17-13-28-10-14-30(37-5)15-11-28/h6-17,25-26,34H,18-24H2,1-5H3/q+1/b16-12+,17-13+.
What are the key properties of 2-[2-[(E)-3-[4-(hydroxymethyl)phenyl]prop-2-enoyl]oxypropoxy]ethyl-[2-[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxypropoxy]ethyl]-dimethylazanium?
2-[2-[(E)-3-[4-(hydroxymethyl)phenyl]prop-2-enoyl]oxypropoxy]ethyl-[2-[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxypropoxy]ethyl]-dimethylazanium has a molecular weight of 570.70 g/mol, XLogP of 3.89, 18 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-3-[4-(hydroxymethyl)phenyl]prop-2-enoyl]oxypropoxy]ethyl-[2-[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxypropoxy]ethyl]-dimethylazanium is sourced from PubChem (CID 153278287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).