trimethyl-[4-[2-oxo-2-[4-(4-phenylmethoxyphenoxy)butoxy]ethyl]phenyl]azanium iodide

C28H34INO4 — CID 10210200

IUPACtrimethyl-[4-[2-oxo-2-[4-(4-phenylmethoxyphenoxy)butoxy]ethyl]phenyl]azanium iodide
SMILESC[N+](C)(C)c1ccc(CC(=O)OCCCCOc2ccc(OCc3ccccc3)cc2)cc1.[I-]
InChIInChI=1S/C28H34NO4.HI/c1-29(2,3)25-13-11-23(12-14-25)21-28(30)32-20-8-7-19-31-26-15-17-27(18-16-26)33-22-24-9-5-4-6-10-24;/h4-6,9-18H,7-8,19-22H2,1-3H3;1H/q+1;/p-1
InChIKeyUWNOJXBUQMZTTF-UHFFFAOYSA-M
MW575.49 g/mol
LogP2.41
Rot. Bonds12

About trimethyl-[4-[2-oxo-2-[4-(4-phenylmethoxyphenoxy)butoxy]ethyl]phenyl]azanium iodide

trimethyl-[4-[2-oxo-2-[4-(4-phenylmethoxyphenoxy)butoxy]ethyl]phenyl]azanium iodide (PubChem CID 10210200) has the molecular formula C28H34INO4 and a molecular weight of 575.49 g/mol. Its IUPAC name is trimethyl-[4-[2-oxo-2-[4-(4-phenylmethoxyphenoxy)butoxy]ethyl]phenyl]azanium iodide.

Molecular Properties

Compound Nametrimethyl-[4-[2-oxo-2-[4-(4-phenylmethoxyphenoxy)butoxy]ethyl]phenyl]azanium iodide
PubChem CID10210200
Molecular FormulaC28H34INO4
Molecular Weight575.49 g/mol
Exact Mass575.15
IUPAC Nametrimethyl-[4-[2-oxo-2-[4-(4-phenylmethoxyphenoxy)butoxy]ethyl]phenyl]azanium iodide
SMILESC[N+](C)(C)c1ccc(CC(=O)OCCCCOc2ccc(OCc3ccccc3)cc2)cc1.[I-]
InChIInChI=1S/C28H34NO4.HI/c1-29(2,3)25-13-11-23(12-14-25)21-28(30)32-20-8-7-19-31-26-15-17-27(18-16-26)33-22-24-9-5-4-6-10-24;/h4-6,9-18H,7-8,19-22H2,1-3H3;1H/q+1;/p-1
InChIKeyUWNOJXBUQMZTTF-UHFFFAOYSA-M
XLogP2.41
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.49
LogP ≤ 52.41
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': 'iodine', '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
trimethyl-[4-[2-oxo-2-[8-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]octoxy]ethyl]phenyl]azanium
CID 11505648
[3-(4-hydroxyphenyl)-1-oxo-1-[8-(4-phenylmethoxyphenoxy)octoxy]propan-2-yl]-trimethylazanium iodide
CID 85105364
methyl 2-(4-phenylmethoxyphenyl)acetate
CID 2756645
[4-[2-[8-(3-acetylphenoxy)octoxy]-2-oxoethyl]phenyl]-trimethylazanium
CID 11606571
trimethyl-[4-[2-[8-(2-nitrophenoxy)octoxy]-2-oxoethyl]phenyl]azanium
CID 11541460
propan-2-yl 2-(4-phenylmethoxyphenyl)acetate
CID 82550165
ethyl 11-(4-phenylmethoxyphenoxy)undecanoate
CID 21259961
2-(4-methylphenoxy)ethyl 2-phenylacetate
CID 55319310
1-phenylmethoxy-4-[9-(4-phenylmethoxyphenoxy)nonoxy]benzene
CID 43835980
5-(4-phenylmethoxyphenoxy)pentanoic acid
CID 11695119
benzyl 2-[4-[3-(3-hydroxypropylamino)propoxy]phenyl]acetate
CID 67767401

Frequently Asked Questions

What is the IUPAC name of trimethyl-[4-[2-oxo-2-[4-(4-phenylmethoxyphenoxy)butoxy]ethyl]phenyl]azanium iodide?
The IUPAC name of trimethyl-[4-[2-oxo-2-[4-(4-phenylmethoxyphenoxy)butoxy]ethyl]phenyl]azanium iodide (CID 10210200) is trimethyl-[4-[2-oxo-2-[4-(4-phenylmethoxyphenoxy)butoxy]ethyl]phenyl]azanium iodide.
What is the SMILES notation for trimethyl-[4-[2-oxo-2-[4-(4-phenylmethoxyphenoxy)butoxy]ethyl]phenyl]azanium iodide?
The canonical SMILES for trimethyl-[4-[2-oxo-2-[4-(4-phenylmethoxyphenoxy)butoxy]ethyl]phenyl]azanium iodide is C[N+](C)(C)c1ccc(CC(=O)OCCCCOc2ccc(OCc3ccccc3)cc2)cc1.[I-].
What is the InChIKey of trimethyl-[4-[2-oxo-2-[4-(4-phenylmethoxyphenoxy)butoxy]ethyl]phenyl]azanium iodide?
The InChIKey is UWNOJXBUQMZTTF-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H34NO4.HI/c1-29(2,3)25-13-11-23(12-14-25)21-28(30)32-20-8-7-19-31-26-15-17-27(18-16-26)33-22-24-9-5-4-6-10-24;/h4-6,9-18H,7-8,19-22H2,1-3H3;1H/q+1;/p-1.
What are the key properties of trimethyl-[4-[2-oxo-2-[4-(4-phenylmethoxyphenoxy)butoxy]ethyl]phenyl]azanium iodide?
trimethyl-[4-[2-oxo-2-[4-(4-phenylmethoxyphenoxy)butoxy]ethyl]phenyl]azanium iodide has a molecular weight of 575.49 g/mol, XLogP of 2.41, 12 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-[4-(4-phenylmethoxyphenoxy)butoxy]ethyl]phenyl]azanium iodide is sourced from PubChem (CID 10210200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).