trimethyl-[4-[2-oxo-2-(8-phenoxyoctoxy)ethyl]phenyl]azanium

C25H36NO3+ — CID 18345332

IUPACtrimethyl-[4-[2-oxo-2-(8-phenoxyoctoxy)ethyl]phenyl]azanium
SMILESC[N+](C)(C)c1ccc(CC(=O)OCCCCCCCCOc2ccccc2)cc1
InChIInChI=1S/C25H36NO3/c1-26(2,3)23-17-15-22(16-18-23)21-25(27)29-20-12-7-5-4-6-11-19-28-24-13-9-8-10-14-24/h8-10,13-18H,4-7,11-12,19-21H2,1-3H3/q+1
InChIKeyDSMPGIUGVMTZOU-UHFFFAOYSA-N
MW398.57 g/mol
LogP5.39
Rot. Bonds13

About trimethyl-[4-[2-oxo-2-(8-phenoxyoctoxy)ethyl]phenyl]azanium

trimethyl-[4-[2-oxo-2-(8-phenoxyoctoxy)ethyl]phenyl]azanium (PubChem CID 18345332) has the molecular formula C25H36NO3+ and a molecular weight of 398.57 g/mol. Its IUPAC name is trimethyl-[4-[2-oxo-2-(8-phenoxyoctoxy)ethyl]phenyl]azanium.

Molecular Properties

Compound Nametrimethyl-[4-[2-oxo-2-(8-phenoxyoctoxy)ethyl]phenyl]azanium
PubChem CID18345332
Molecular FormulaC25H36NO3+
Molecular Weight398.57 g/mol
Exact Mass398.27
IUPAC Nametrimethyl-[4-[2-oxo-2-(8-phenoxyoctoxy)ethyl]phenyl]azanium
SMILESC[N+](C)(C)c1ccc(CC(=O)OCCCCCCCCOc2ccccc2)cc1
InChIInChI=1S/C25H36NO3/c1-26(2,3)23-17-15-22(16-18-23)21-25(27)29-20-12-7-5-4-6-11-19-28-24-13-9-8-10-14-24/h8-10,13-18H,4-7,11-12,19-21H2,1-3H3/q+1
InChIKeyDSMPGIUGVMTZOU-UHFFFAOYSA-N
XLogP5.39
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.57
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[4-(4-phenylmethoxyphenoxy)butoxy]ethyl]phenyl]azanium iodide
CID 10210200
[4-[2-[8-(3-acetylphenoxy)octoxy]-2-oxoethyl]phenyl]-trimethylazanium
CID 11606571
trimethyl-[4-[2-oxo-2-[8-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]octoxy]ethyl]phenyl]azanium
CID 11505648
trimethyl-[4-[2-[8-(2-nitrophenoxy)octoxy]-2-oxoethyl]phenyl]azanium
CID 11541460
trimethyl-[4-[2-[7-(2-methylindol-1-yl)heptoxy]-2-oxoethyl]phenyl]azanium
CID 20762058
decyl 2-(4-phenylphenyl)acetate
CID 121280824
dodecyl 2-[4-(2-dodecoxy-2-oxoethyl)phenyl]acetate
CID 160686951
8-(4-benzoylphenoxy)octyl 2-[4-(dimethylamino)phenyl]acetate
CID 11496808
octyl 2-phenylacetate;oxophosphanium
CID 160645862
ethyl 2-(4-hexoxyphenyl)acetate
CID 19797927
ethyl 2-[4-(5-aminopentoxy)phenyl]acetate
CID 162639944
trimethyl-[2-(2-naphthalen-2-ylacetyl)oxyethyl]azanium
CID 15225296

Frequently Asked Questions

What is the IUPAC name of trimethyl-[4-[2-oxo-2-(8-phenoxyoctoxy)ethyl]phenyl]azanium?
The IUPAC name of trimethyl-[4-[2-oxo-2-(8-phenoxyoctoxy)ethyl]phenyl]azanium (CID 18345332) is trimethyl-[4-[2-oxo-2-(8-phenoxyoctoxy)ethyl]phenyl]azanium.
What is the SMILES notation for trimethyl-[4-[2-oxo-2-(8-phenoxyoctoxy)ethyl]phenyl]azanium?
The canonical SMILES for trimethyl-[4-[2-oxo-2-(8-phenoxyoctoxy)ethyl]phenyl]azanium is C[N+](C)(C)c1ccc(CC(=O)OCCCCCCCCOc2ccccc2)cc1.
What is the InChIKey of trimethyl-[4-[2-oxo-2-(8-phenoxyoctoxy)ethyl]phenyl]azanium?
The InChIKey is DSMPGIUGVMTZOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36NO3/c1-26(2,3)23-17-15-22(16-18-23)21-25(27)29-20-12-7-5-4-6-11-19-28-24-13-9-8-10-14-24/h8-10,13-18H,4-7,11-12,19-21H2,1-3H3/q+1.
What are the key properties of trimethyl-[4-[2-oxo-2-(8-phenoxyoctoxy)ethyl]phenyl]azanium?
trimethyl-[4-[2-oxo-2-(8-phenoxyoctoxy)ethyl]phenyl]azanium has a molecular weight of 398.57 g/mol, XLogP of 5.39, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[4-[2-oxo-2-(8-phenoxyoctoxy)ethyl]phenyl]azanium is sourced from PubChem (CID 18345332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).