[1-[2-[2-azaniumyl-3-(4-phenylmethoxyphenyl)propanoyl]oxyethoxy]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]azanium

C34H38N2O6+2 — CID 140799601

IUPAC[1-[2-[2-azaniumyl-3-(4-phenylmethoxyphenyl)propanoyl]oxyethoxy]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]azanium
SMILES[NH3+]C(Cc1ccc(OCc2ccccc2)cc1)C(=O)OCCOC(=O)C([NH3+])Cc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C34H36N2O6/c35-31(21-25-11-15-29(16-12-25)41-23-27-7-3-1-4-8-27)33(37)39-19-20-40-34(38)32(36)22-26-13-17-30(18-14-26)42-24-28-9-5-2-6-10-28/h1-18,31-32H,19-24,35-36H2/p+2
InChIKeyYTNNUYJUWRJUJA-UHFFFAOYSA-P
MW570.69 g/mol
LogP2.94
Rot. Bonds15

About [1-[2-[2-azaniumyl-3-(4-phenylmethoxyphenyl)propanoyl]oxyethoxy]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]azanium

[1-[2-[2-azaniumyl-3-(4-phenylmethoxyphenyl)propanoyl]oxyethoxy]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]azanium (PubChem CID 140799601) has the molecular formula C34H38N2O6+2 and a molecular weight of 570.69 g/mol. Its IUPAC name is [1-[2-[2-azaniumyl-3-(4-phenylmethoxyphenyl)propanoyl]oxyethoxy]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]azanium.

Molecular Properties

Compound Name[1-[2-[2-azaniumyl-3-(4-phenylmethoxyphenyl)propanoyl]oxyethoxy]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]azanium
PubChem CID140799601
Molecular FormulaC34H38N2O6+2
Molecular Weight570.69 g/mol
Exact Mass570.27
IUPAC Name[1-[2-[2-azaniumyl-3-(4-phenylmethoxyphenyl)propanoyl]oxyethoxy]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]azanium
SMILES[NH3+]C(Cc1ccc(OCc2ccccc2)cc1)C(=O)OCCOC(=O)C([NH3+])Cc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C34H36N2O6/c35-31(21-25-11-15-29(16-12-25)41-23-27-7-3-1-4-8-27)33(37)39-19-20-40-34(38)32(36)22-26-13-17-30(18-14-26)42-24-28-9-5-2-6-10-28/h1-18,31-32H,19-24,35-36H2/p+2
InChIKeyYTNNUYJUWRJUJA-UHFFFAOYSA-P
XLogP2.94
TPSA126.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.69
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-(4-hydroxyphenyl)-1-oxo-1-phenylmethoxypropan-2-yl]azanium
CID 4052014
3-[(4-phenylmethoxyphenyl)methyl]pentane-2,4-dione
CID 10017465
methyl 2-hydroxy-3-(4-phenylmethoxyphenyl)propanoate
CID 10493427
2-(4-phenylmethoxyphenoxy)ethyl carbamate
CID 175203951
8-(4-phenylmethoxyphenoxy)octyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate
CID 16720426
(2R)-2-phenylmethoxy-3-(4-phenylmethoxyphenyl)propanoic acid
CID 122390059
2-amino-6-phenyl-1-(4-phenylmethoxyphenyl)hexan-3-one
CID 19381349
(2S)-2-amino-3-(4-phenylmethoxyphenyl)propane-1,1-diol
CID 130242612
methyl (2S)-2-(hydroxyamino)-3-(4-phenylmethoxyphenyl)propanoate
CID 10968626
2-oxo-2-[(4-phenylmethoxyphenyl)methoxy]acetic acid
CID 57045753
bis[(4-phenylmethoxyphenyl)methyl] propanedioate
CID 57028067
(2S)-2-amino-6-phenyl-1-(4-phenylmethoxyphenyl)hexan-3-one;hydrochloride
CID 67808775

Frequently Asked Questions

What is the IUPAC name of [1-[2-[2-azaniumyl-3-(4-phenylmethoxyphenyl)propanoyl]oxyethoxy]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]azanium?
The IUPAC name of [1-[2-[2-azaniumyl-3-(4-phenylmethoxyphenyl)propanoyl]oxyethoxy]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]azanium (CID 140799601) is [1-[2-[2-azaniumyl-3-(4-phenylmethoxyphenyl)propanoyl]oxyethoxy]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]azanium.
What is the SMILES notation for [1-[2-[2-azaniumyl-3-(4-phenylmethoxyphenyl)propanoyl]oxyethoxy]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]azanium?
The canonical SMILES for [1-[2-[2-azaniumyl-3-(4-phenylmethoxyphenyl)propanoyl]oxyethoxy]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]azanium is [NH3+]C(Cc1ccc(OCc2ccccc2)cc1)C(=O)OCCOC(=O)C([NH3+])Cc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of [1-[2-[2-azaniumyl-3-(4-phenylmethoxyphenyl)propanoyl]oxyethoxy]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]azanium?
The InChIKey is YTNNUYJUWRJUJA-UHFFFAOYSA-P. The full InChI is InChI=1S/C34H36N2O6/c35-31(21-25-11-15-29(16-12-25)41-23-27-7-3-1-4-8-27)33(37)39-19-20-40-34(38)32(36)22-26-13-17-30(18-14-26)42-24-28-9-5-2-6-10-28/h1-18,31-32H,19-24,35-36H2/p+2.
What are the key properties of [1-[2-[2-azaniumyl-3-(4-phenylmethoxyphenyl)propanoyl]oxyethoxy]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]azanium?
[1-[2-[2-azaniumyl-3-(4-phenylmethoxyphenyl)propanoyl]oxyethoxy]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]azanium has a molecular weight of 570.69 g/mol, XLogP of 2.94, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[2-azaniumyl-3-(4-phenylmethoxyphenyl)propanoyl]oxyethoxy]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]azanium is sourced from PubChem (CID 140799601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).