[(2S)-3-(3-chlorophenyl)-1-oxo-1-[8-(4-phenylmethoxyphenoxy)octylamino]propan-2-yl]-trimethylazanium

C33H44ClN2O3+ — CID 59989688

IUPAC[(2S)-3-(3-chlorophenyl)-1-oxo-1-[8-(4-phenylmethoxyphenoxy)octylamino]propan-2-yl]-trimethylazanium
SMILESC[N+](C)(C)[C@@H](Cc1cccc(Cl)c1)C(=O)NCCCCCCCCOc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C33H43ClN2O3/c1-36(2,3)32(25-28-16-13-17-29(34)24-28)33(37)35-22-11-6-4-5-7-12-23-38-30-18-20-31(21-19-30)39-26-27-14-9-8-10-15-27/h8-10,13-21,24,32H,4-7,11-12,22-23,25-26H2,1-3H3/p+1/t32-/m0/s1
InChIKeyGANSGBOIOVPRSM-YTTGMZPUSA-O
MW552.18 g/mol
LogP7.07
Rot. Bonds17

About [(2S)-3-(3-chlorophenyl)-1-oxo-1-[8-(4-phenylmethoxyphenoxy)octylamino]propan-2-yl]-trimethylazanium

[(2S)-3-(3-chlorophenyl)-1-oxo-1-[8-(4-phenylmethoxyphenoxy)octylamino]propan-2-yl]-trimethylazanium (PubChem CID 59989688) has the molecular formula C33H44ClN2O3+ and a molecular weight of 552.18 g/mol. Its IUPAC name is [(2S)-3-(3-chlorophenyl)-1-oxo-1-[8-(4-phenylmethoxyphenoxy)octylamino]propan-2-yl]-trimethylazanium.

Molecular Properties

Compound Name[(2S)-3-(3-chlorophenyl)-1-oxo-1-[8-(4-phenylmethoxyphenoxy)octylamino]propan-2-yl]-trimethylazanium
PubChem CID59989688
Molecular FormulaC33H44ClN2O3+
Molecular Weight552.18 g/mol
Exact Mass551.30
IUPAC Name[(2S)-3-(3-chlorophenyl)-1-oxo-1-[8-(4-phenylmethoxyphenoxy)octylamino]propan-2-yl]-trimethylazanium
SMILESC[N+](C)(C)[C@@H](Cc1cccc(Cl)c1)C(=O)NCCCCCCCCOc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C33H43ClN2O3/c1-36(2,3)32(25-28-16-13-17-29(34)24-28)33(37)35-22-11-6-4-5-7-12-23-38-30-18-20-31(21-19-30)39-26-27-14-9-8-10-15-27/h8-10,13-21,24,32H,4-7,11-12,22-23,25-26H2,1-3H3/p+1/t32-/m0/s1
InChIKeyGANSGBOIOVPRSM-YTTGMZPUSA-O
XLogP7.07
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.18
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

[1-[8-[4-(2,3-dichlorobenzoyl)oxyphenoxy]octylamino]-1-oxo-3-phenylpropan-2-yl]-trimethylazanium iodide
CID 10233973
[1-[8-[4-(2-fluorobenzoyl)oxyphenoxy]octylamino]-1-oxo-3-phenylpropan-2-yl]-trimethylazanium;methane;iodide
CID 158726567
[1-[8-[4-[(2-chlorophenyl)methoxy]phenoxy]octoxy]-1-oxo-3-phenylpropan-2-yl]-trimethylazanium
CID 10190095
(2S)-2-amino-N-(3-phenoxypropyl)-3-(4-phenylmethoxyphenyl)propanamide
CID 131720927
[3-(4-hydroxyphenyl)-1-oxo-1-[8-(4-phenylmethoxyphenoxy)octoxy]propan-2-yl]-trimethylazanium iodide
CID 85105364
2-(1-methylpyrrolidin-1-ium-1-yl)-3-phenyl-N-[8-(4-phenylmethoxyphenoxy)octyl]propanamide iodide
CID 10168685
2-(1-ethylpyrrolidin-1-ium-1-yl)-3-phenyl-N-[8-(4-phenylmethoxyphenoxy)octyl]propanamide iodide
CID 10305377
[4-[2-[8-[4-(3-chlorobenzoyl)oxyphenoxy]octylamino]-2-oxoethyl]phenyl]-trimethylazanium;[4-[2-[8-[4-[(3-chlorophenyl)methoxy]phenoxy]octylamino]-2-oxoethyl]phenyl]-trimethylazanium;[4-[2-[8-[4-(2,6-dichlorobenzoyl)oxyphenoxy]octylamino]-2-oxoethyl]phenyl]-trimethylazanium;methane;triiodide
CID 160808034
N-[1-(butylamino)-1-oxopropan-2-yl]-4-(4-chlorophenoxy)-N-[(3-chlorophenyl)methyl]butanamide
CID 133257908
N-[(3-chlorophenyl)methyl]-N-[1-oxo-1-(propylamino)propan-2-yl]-4-phenoxybutanamide
CID 132947564
N-(6-aminohexyl)-3-phenyl-2-[(4-phenylmethoxyphenyl)carbamoylamino]propanamide
CID 69109708
1-phenylmethoxy-4-[9-(4-phenylmethoxyphenoxy)nonoxy]benzene
CID 43835980

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-(3-chlorophenyl)-1-oxo-1-[8-(4-phenylmethoxyphenoxy)octylamino]propan-2-yl]-trimethylazanium?
The IUPAC name of [(2S)-3-(3-chlorophenyl)-1-oxo-1-[8-(4-phenylmethoxyphenoxy)octylamino]propan-2-yl]-trimethylazanium (CID 59989688) is [(2S)-3-(3-chlorophenyl)-1-oxo-1-[8-(4-phenylmethoxyphenoxy)octylamino]propan-2-yl]-trimethylazanium.
What is the SMILES notation for [(2S)-3-(3-chlorophenyl)-1-oxo-1-[8-(4-phenylmethoxyphenoxy)octylamino]propan-2-yl]-trimethylazanium?
The canonical SMILES for [(2S)-3-(3-chlorophenyl)-1-oxo-1-[8-(4-phenylmethoxyphenoxy)octylamino]propan-2-yl]-trimethylazanium is C[N+](C)(C)[C@@H](Cc1cccc(Cl)c1)C(=O)NCCCCCCCCOc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of [(2S)-3-(3-chlorophenyl)-1-oxo-1-[8-(4-phenylmethoxyphenoxy)octylamino]propan-2-yl]-trimethylazanium?
The InChIKey is GANSGBOIOVPRSM-YTTGMZPUSA-O. The full InChI is InChI=1S/C33H43ClN2O3/c1-36(2,3)32(25-28-16-13-17-29(34)24-28)33(37)35-22-11-6-4-5-7-12-23-38-30-18-20-31(21-19-30)39-26-27-14-9-8-10-15-27/h8-10,13-21,24,32H,4-7,11-12,22-23,25-26H2,1-3H3/p+1/t32-/m0/s1.
What are the key properties of [(2S)-3-(3-chlorophenyl)-1-oxo-1-[8-(4-phenylmethoxyphenoxy)octylamino]propan-2-yl]-trimethylazanium?
[(2S)-3-(3-chlorophenyl)-1-oxo-1-[8-(4-phenylmethoxyphenoxy)octylamino]propan-2-yl]-trimethylazanium has a molecular weight of 552.18 g/mol, XLogP of 7.07, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-(3-chlorophenyl)-1-oxo-1-[8-(4-phenylmethoxyphenoxy)octylamino]propan-2-yl]-trimethylazanium is sourced from PubChem (CID 59989688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).