trimethyl-[4-[2-oxo-2-[8-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]octoxy]ethyl]phenyl]azanium

C34H42NO4+ — CID 11505648

IUPACtrimethyl-[4-[2-oxo-2-[8-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]octoxy]ethyl]phenyl]azanium
SMILESC[N+](C)(C)c1ccc(CC(=O)OCCCCCCCCOc2ccc(/C=C/C(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C34H42NO4/c1-35(2,3)31-20-15-29(16-21-31)27-34(37)39-26-12-7-5-4-6-11-25-38-32-22-17-28(18-23-32)19-24-33(36)30-13-9-8-10-14-30/h8-10,13-24H,4-7,11-12,25-27H2,1-3H3/q+1/b24-19+
InChIKeyRUDSFXKPTPRWLI-LYBHJNIJSA-N
MW528.71 g/mol
LogP7.28
Rot. Bonds16

About trimethyl-[4-[2-oxo-2-[8-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]octoxy]ethyl]phenyl]azanium

trimethyl-[4-[2-oxo-2-[8-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]octoxy]ethyl]phenyl]azanium (PubChem CID 11505648) has the molecular formula C34H42NO4+ and a molecular weight of 528.71 g/mol. Its IUPAC name is trimethyl-[4-[2-oxo-2-[8-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]octoxy]ethyl]phenyl]azanium.

Molecular Properties

Compound Nametrimethyl-[4-[2-oxo-2-[8-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]octoxy]ethyl]phenyl]azanium
PubChem CID11505648
Molecular FormulaC34H42NO4+
Molecular Weight528.71 g/mol
Exact Mass528.31
IUPAC Nametrimethyl-[4-[2-oxo-2-[8-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]octoxy]ethyl]phenyl]azanium
SMILESC[N+](C)(C)c1ccc(CC(=O)OCCCCCCCCOc2ccc(/C=C/C(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C34H42NO4/c1-35(2,3)31-20-15-29(16-21-31)27-34(37)39-26-12-7-5-4-6-11-25-38-32-22-17-28(18-23-32)19-24-33(36)30-13-9-8-10-14-30/h8-10,13-24H,4-7,11-12,25-27H2,1-3H3/q+1/b24-19+
InChIKeyRUDSFXKPTPRWLI-LYBHJNIJSA-N
XLogP7.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.71
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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 trimethyl-[4-[2-oxo-2-[8-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]octoxy]ethyl]phenyl]azanium with MolForge

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Related Compounds

trimethyl-[4-[2-oxo-2-(8-phenoxyoctoxy)ethyl]phenyl]azanium
CID 18345332
trimethyl-[4-[2-oxo-2-[4-(4-phenylmethoxyphenoxy)butoxy]ethyl]phenyl]azanium iodide
CID 10210200
(Z)-3-[4-[3-[4-[(Z)-3-oxo-3-phenylprop-1-enyl]phenoxy]propoxy]phenyl]-1-phenylprop-2-en-1-one
CID 92531173
(E)-3-[4-[8-(4-ethenylphenyl)octoxy]phenyl]-1-phenylprop-2-en-1-one
CID 22026801
[4-[2-[8-(3-acetylphenoxy)octoxy]-2-oxoethyl]phenyl]-trimethylazanium
CID 11606571
[4-(3-oxo-3-phenylprop-1-enyl)phenyl] 2-phenylacetate
CID 4080107
3-[4-(2-hydroxyethoxy)phenyl]-1-phenylprop-2-en-1-one
CID 50742117
(E)-1-(4-hexadecoxyphenyl)-3-(4-tetradecoxyphenyl)prop-2-en-1-one
CID 132575724
3-[4-[6-(2,4-diaminophenoxy)hexoxy]phenyl]-1-phenylprop-2-en-1-one
CID 67045783
(E)-3-[4-[2-(4-ethenylphenoxy)ethoxy]phenyl]-1-phenylprop-2-en-1-one
CID 22026760
6-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]hexyl 3-oxo-3-phenylpropanoate
CID 118030197
(E)-1-phenyl-3-[4-[2-(4-prop-1-en-2-ylphenoxy)ethyl]phenyl]prop-2-en-1-one
CID 22026813

Frequently Asked Questions

What is the IUPAC name of trimethyl-[4-[2-oxo-2-[8-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]octoxy]ethyl]phenyl]azanium?
The IUPAC name of trimethyl-[4-[2-oxo-2-[8-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]octoxy]ethyl]phenyl]azanium (CID 11505648) is trimethyl-[4-[2-oxo-2-[8-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]octoxy]ethyl]phenyl]azanium.
What is the SMILES notation for trimethyl-[4-[2-oxo-2-[8-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]octoxy]ethyl]phenyl]azanium?
The canonical SMILES for trimethyl-[4-[2-oxo-2-[8-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]octoxy]ethyl]phenyl]azanium is C[N+](C)(C)c1ccc(CC(=O)OCCCCCCCCOc2ccc(/C=C/C(=O)c3ccccc3)cc2)cc1.
What is the InChIKey of trimethyl-[4-[2-oxo-2-[8-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]octoxy]ethyl]phenyl]azanium?
The InChIKey is RUDSFXKPTPRWLI-LYBHJNIJSA-N. The full InChI is InChI=1S/C34H42NO4/c1-35(2,3)31-20-15-29(16-21-31)27-34(37)39-26-12-7-5-4-6-11-25-38-32-22-17-28(18-23-32)19-24-33(36)30-13-9-8-10-14-30/h8-10,13-24H,4-7,11-12,25-27H2,1-3H3/q+1/b24-19+.
What are the key properties of trimethyl-[4-[2-oxo-2-[8-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]octoxy]ethyl]phenyl]azanium?
trimethyl-[4-[2-oxo-2-[8-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]octoxy]ethyl]phenyl]azanium has a molecular weight of 528.71 g/mol, XLogP of 7.28, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[4-[2-oxo-2-[8-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]octoxy]ethyl]phenyl]azanium is sourced from PubChem (CID 11505648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).