[4-[2-[8-(3-acetylphenoxy)octoxy]-2-oxoethyl]phenyl]-trimethylazanium

C27H38NO4+ — CID 11606571

IUPAC[4-[2-[8-(3-acetylphenoxy)octoxy]-2-oxoethyl]phenyl]-trimethylazanium
SMILESCC(=O)c1cccc(OCCCCCCCCOC(=O)Cc2ccc([N+](C)(C)C)cc2)c1
InChIInChI=1S/C27H38NO4/c1-22(29)24-12-11-13-26(21-24)31-18-9-7-5-6-8-10-19-32-27(30)20-23-14-16-25(17-15-23)28(2,3)4/h11-17,21H,5-10,18-20H2,1-4H3/q+1
InChIKeyQRFHBZWEOQXVDR-UHFFFAOYSA-N
MW440.60 g/mol
LogP5.59
Rot. Bonds14

About [4-[2-[8-(3-acetylphenoxy)octoxy]-2-oxoethyl]phenyl]-trimethylazanium

[4-[2-[8-(3-acetylphenoxy)octoxy]-2-oxoethyl]phenyl]-trimethylazanium (PubChem CID 11606571) has the molecular formula C27H38NO4+ and a molecular weight of 440.60 g/mol. Its IUPAC name is [4-[2-[8-(3-acetylphenoxy)octoxy]-2-oxoethyl]phenyl]-trimethylazanium.

Molecular Properties

Compound Name[4-[2-[8-(3-acetylphenoxy)octoxy]-2-oxoethyl]phenyl]-trimethylazanium
PubChem CID11606571
Molecular FormulaC27H38NO4+
Molecular Weight440.60 g/mol
Exact Mass440.28
IUPAC Name[4-[2-[8-(3-acetylphenoxy)octoxy]-2-oxoethyl]phenyl]-trimethylazanium
SMILESCC(=O)c1cccc(OCCCCCCCCOC(=O)Cc2ccc([N+](C)(C)C)cc2)c1
InChIInChI=1S/C27H38NO4/c1-22(29)24-12-11-13-26(21-24)31-18-9-7-5-6-8-10-19-32-27(30)20-23-14-16-25(17-15-23)28(2,3)4/h11-17,21H,5-10,18-20H2,1-4H3/q+1
InChIKeyQRFHBZWEOQXVDR-UHFFFAOYSA-N
XLogP5.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.60
LogP ≤ 55.59
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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

trimethyl-[4-[2-oxo-2-(8-phenoxyoctoxy)ethyl]phenyl]azanium
CID 18345332
1-(3-henicosoxyphenyl)ethanone
CID 23127401
trimethyl-[4-[2-oxo-2-[8-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]octoxy]ethyl]phenyl]azanium
CID 11505648
trimethyl-[4-[2-oxo-2-[4-(4-phenylmethoxyphenoxy)butoxy]ethyl]phenyl]azanium iodide
CID 10210200
1-[3-(3-aminopropoxy)phenyl]ethanone
CID 82146512
1-[3-(4-methoxybutoxy)phenyl]ethanone
CID 57239152
1-[3-(3-chloropropoxy)phenyl]ethanone
CID 14348752
1-[3-(4-phenylbutoxy)phenyl]ethanone
CID 114333666
trimethyl-[4-[2-[8-(2-nitrophenoxy)octoxy]-2-oxoethyl]phenyl]azanium
CID 11541460
hexyl 2-(6-acetylnaphthalen-2-yl)acetate
CID 21412609
1-[3-(3-phenylpropoxy)phenyl]ethanone
CID 21422440
1-[4-[6-[3-[6-(4-acetylphenoxy)hexoxy]phenoxy]hexoxy]phenyl]ethanone
CID 23520521

Frequently Asked Questions

What is the IUPAC name of [4-[2-[8-(3-acetylphenoxy)octoxy]-2-oxoethyl]phenyl]-trimethylazanium?
The IUPAC name of [4-[2-[8-(3-acetylphenoxy)octoxy]-2-oxoethyl]phenyl]-trimethylazanium (CID 11606571) is [4-[2-[8-(3-acetylphenoxy)octoxy]-2-oxoethyl]phenyl]-trimethylazanium.
What is the SMILES notation for [4-[2-[8-(3-acetylphenoxy)octoxy]-2-oxoethyl]phenyl]-trimethylazanium?
The canonical SMILES for [4-[2-[8-(3-acetylphenoxy)octoxy]-2-oxoethyl]phenyl]-trimethylazanium is CC(=O)c1cccc(OCCCCCCCCOC(=O)Cc2ccc([N+](C)(C)C)cc2)c1.
What is the InChIKey of [4-[2-[8-(3-acetylphenoxy)octoxy]-2-oxoethyl]phenyl]-trimethylazanium?
The InChIKey is QRFHBZWEOQXVDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38NO4/c1-22(29)24-12-11-13-26(21-24)31-18-9-7-5-6-8-10-19-32-27(30)20-23-14-16-25(17-15-23)28(2,3)4/h11-17,21H,5-10,18-20H2,1-4H3/q+1.
What are the key properties of [4-[2-[8-(3-acetylphenoxy)octoxy]-2-oxoethyl]phenyl]-trimethylazanium?
[4-[2-[8-(3-acetylphenoxy)octoxy]-2-oxoethyl]phenyl]-trimethylazanium has a molecular weight of 440.60 g/mol, XLogP of 5.59, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[8-(3-acetylphenoxy)octoxy]-2-oxoethyl]phenyl]-trimethylazanium is sourced from PubChem (CID 11606571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).