[1-[8-[4-[(2-chlorophenyl)methoxy]phenoxy]octoxy]-1-oxo-3-phenylpropan-2-yl]-trimethylazanium

C33H43ClNO4+ — CID 10190095

IUPAC[1-[8-[4-[(2-chlorophenyl)methoxy]phenoxy]octoxy]-1-oxo-3-phenylpropan-2-yl]-trimethylazanium
SMILESC[N+](C)(C)C(Cc1ccccc1)C(=O)OCCCCCCCCOc1ccc(OCc2ccccc2Cl)cc1
InChIInChI=1S/C33H43ClNO4/c1-35(2,3)32(25-27-15-9-8-10-16-27)33(36)38-24-14-7-5-4-6-13-23-37-29-19-21-30(22-20-29)39-26-28-17-11-12-18-31(28)34/h8-12,15-22,32H,4-7,13-14,23-26H2,1-3H3/q+1
InChIKeyGCWIKJKBWILZSF-UHFFFAOYSA-N
MW553.16 g/mol
LogP7.50
Rot. Bonds17

About [1-[8-[4-[(2-chlorophenyl)methoxy]phenoxy]octoxy]-1-oxo-3-phenylpropan-2-yl]-trimethylazanium

[1-[8-[4-[(2-chlorophenyl)methoxy]phenoxy]octoxy]-1-oxo-3-phenylpropan-2-yl]-trimethylazanium (PubChem CID 10190095) has the molecular formula C33H43ClNO4+ and a molecular weight of 553.16 g/mol. Its IUPAC name is [1-[8-[4-[(2-chlorophenyl)methoxy]phenoxy]octoxy]-1-oxo-3-phenylpropan-2-yl]-trimethylazanium.

Molecular Properties

Compound Name[1-[8-[4-[(2-chlorophenyl)methoxy]phenoxy]octoxy]-1-oxo-3-phenylpropan-2-yl]-trimethylazanium
PubChem CID10190095
Molecular FormulaC33H43ClNO4+
Molecular Weight553.16 g/mol
Exact Mass552.29
IUPAC Name[1-[8-[4-[(2-chlorophenyl)methoxy]phenoxy]octoxy]-1-oxo-3-phenylpropan-2-yl]-trimethylazanium
SMILESC[N+](C)(C)C(Cc1ccccc1)C(=O)OCCCCCCCCOc1ccc(OCc2ccccc2Cl)cc1
InChIInChI=1S/C33H43ClNO4/c1-35(2,3)32(25-27-15-9-8-10-16-27)33(36)38-24-14-7-5-4-6-13-23-37-29-19-21-30(22-20-29)39-26-28-17-11-12-18-31(28)34/h8-12,15-22,32H,4-7,13-14,23-26H2,1-3H3/q+1
InChIKeyGCWIKJKBWILZSF-UHFFFAOYSA-N
XLogP7.50
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.16
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-(4-hydroxyphenyl)-1-oxo-1-[8-(4-phenylmethoxyphenoxy)octoxy]propan-2-yl]-trimethylazanium iodide
CID 85105364
[1-[8-[4-[4-(dimethylamino)benzoyl]oxyphenoxy]octoxy]-1-oxo-3-phenylpropan-2-yl]-trimethylazanium
CID 10233778
[(2S)-3-(3-chlorophenyl)-1-oxo-1-[8-(4-phenylmethoxyphenoxy)octylamino]propan-2-yl]-trimethylazanium
CID 59989688
trimethyl-[1-[8-[4-(4-nitrobenzoyl)oxyphenoxy]octoxy]-1-oxo-3-phenylpropan-2-yl]azanium
CID 10212219
[4-[(2-chlorophenyl)methoxy]phenyl]methanamine;oxalic acid
CID 122170235
[1-[8-[4-(2,3-dichlorobenzoyl)oxyphenoxy]octylamino]-1-oxo-3-phenylpropan-2-yl]-trimethylazanium iodide
CID 10233973
trimethyl-[1-oxo-3-phenyl-1-[8-(4-phenylmethoxyphenoxy)octa-3,6-diynoxy]propan-2-yl]azanium iodide
CID 10282878
1,4-bis[(2-chlorophenyl)methoxy]benzene
CID 18515510
8-(4-phenylmethoxyphenoxy)octyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate
CID 16720426
trimethyl-[1-oxo-1-[8-[(4-oxo-2-phenyl-2,3-dihydrochromen-6-yl)oxy]octoxy]-3-phenylpropan-2-yl]azanium
CID 10212055
trimethyl-[4-[2-oxo-2-[4-(4-phenylmethoxyphenoxy)butoxy]ethyl]phenyl]azanium iodide
CID 10210200
8-(4-phenylmethoxyphenoxy)octyl 2-[4-chlorobutyl(methyl)amino]-3-phenylpropanoate;hydrochloride
CID 10121778

Frequently Asked Questions

What is the IUPAC name of [1-[8-[4-[(2-chlorophenyl)methoxy]phenoxy]octoxy]-1-oxo-3-phenylpropan-2-yl]-trimethylazanium?
The IUPAC name of [1-[8-[4-[(2-chlorophenyl)methoxy]phenoxy]octoxy]-1-oxo-3-phenylpropan-2-yl]-trimethylazanium (CID 10190095) is [1-[8-[4-[(2-chlorophenyl)methoxy]phenoxy]octoxy]-1-oxo-3-phenylpropan-2-yl]-trimethylazanium.
What is the SMILES notation for [1-[8-[4-[(2-chlorophenyl)methoxy]phenoxy]octoxy]-1-oxo-3-phenylpropan-2-yl]-trimethylazanium?
The canonical SMILES for [1-[8-[4-[(2-chlorophenyl)methoxy]phenoxy]octoxy]-1-oxo-3-phenylpropan-2-yl]-trimethylazanium is C[N+](C)(C)C(Cc1ccccc1)C(=O)OCCCCCCCCOc1ccc(OCc2ccccc2Cl)cc1.
What is the InChIKey of [1-[8-[4-[(2-chlorophenyl)methoxy]phenoxy]octoxy]-1-oxo-3-phenylpropan-2-yl]-trimethylazanium?
The InChIKey is GCWIKJKBWILZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43ClNO4/c1-35(2,3)32(25-27-15-9-8-10-16-27)33(36)38-24-14-7-5-4-6-13-23-37-29-19-21-30(22-20-29)39-26-28-17-11-12-18-31(28)34/h8-12,15-22,32H,4-7,13-14,23-26H2,1-3H3/q+1.
What are the key properties of [1-[8-[4-[(2-chlorophenyl)methoxy]phenoxy]octoxy]-1-oxo-3-phenylpropan-2-yl]-trimethylazanium?
[1-[8-[4-[(2-chlorophenyl)methoxy]phenoxy]octoxy]-1-oxo-3-phenylpropan-2-yl]-trimethylazanium has a molecular weight of 553.16 g/mol, XLogP of 7.50, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[8-[4-[(2-chlorophenyl)methoxy]phenoxy]octoxy]-1-oxo-3-phenylpropan-2-yl]-trimethylazanium is sourced from PubChem (CID 10190095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).