[2-[2-(2-aminoacetyl)oxy-3-prop-2-enoxypropoxy]-2-oxoethyl]azanium;ethane;toluene

C26H41N2O5+ — CID 155718142

IUPAC[2-[2-(2-aminoacetyl)oxy-3-prop-2-enoxypropoxy]-2-oxoethyl]azanium;ethane;toluene
SMILESC=CCOCC(COC(=O)C[NH3+])OC(=O)CN.CC.Cc1ccccc1.Cc1ccccc1
InChIInChI=1S/C10H18N2O5.2C7H8.C2H6/c1-2-3-15-6-8(17-10(14)5-12)7-16-9(13)4-11;2*1-7-5-3-2-4-6-7;1-2/h2,8H,1,3-7,11-12H2;2*2-6H,1H3;1-2H3/p+1
InChIKeyZYAZEVOQJJGUFI-UHFFFAOYSA-O
MW461.62 g/mol
LogP2.86
Rot. Bonds9

About [2-[2-(2-aminoacetyl)oxy-3-prop-2-enoxypropoxy]-2-oxoethyl]azanium;ethane;toluene

[2-[2-(2-aminoacetyl)oxy-3-prop-2-enoxypropoxy]-2-oxoethyl]azanium;ethane;toluene (PubChem CID 155718142) has the molecular formula C26H41N2O5+ and a molecular weight of 461.62 g/mol. Its IUPAC name is [2-[2-(2-aminoacetyl)oxy-3-prop-2-enoxypropoxy]-2-oxoethyl]azanium;ethane;toluene.

Molecular Properties

Compound Name[2-[2-(2-aminoacetyl)oxy-3-prop-2-enoxypropoxy]-2-oxoethyl]azanium;ethane;toluene
PubChem CID155718142
Molecular FormulaC26H41N2O5+
Molecular Weight461.62 g/mol
Exact Mass461.30
IUPAC Name[2-[2-(2-aminoacetyl)oxy-3-prop-2-enoxypropoxy]-2-oxoethyl]azanium;ethane;toluene
SMILESC=CCOCC(COC(=O)C[NH3+])OC(=O)CN.CC.Cc1ccccc1.Cc1ccccc1
InChIInChI=1S/C10H18N2O5.2C7H8.C2H6/c1-2-3-15-6-8(17-10(14)5-12)7-16-9(13)4-11;2*1-7-5-3-2-4-6-7;1-2/h2,8H,1,3-7,11-12H2;2*2-6H,1H3;1-2H3/p+1
InChIKeyZYAZEVOQJJGUFI-UHFFFAOYSA-O
XLogP2.86
TPSA115.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.62
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(2-aminoacetyl)oxy-3-prop-2-enoxypropoxy]-2-oxoethyl]azanium;ethane;toluene?
The IUPAC name of [2-[2-(2-aminoacetyl)oxy-3-prop-2-enoxypropoxy]-2-oxoethyl]azanium;ethane;toluene (CID 155718142) is [2-[2-(2-aminoacetyl)oxy-3-prop-2-enoxypropoxy]-2-oxoethyl]azanium;ethane;toluene.
What is the SMILES notation for [2-[2-(2-aminoacetyl)oxy-3-prop-2-enoxypropoxy]-2-oxoethyl]azanium;ethane;toluene?
The canonical SMILES for [2-[2-(2-aminoacetyl)oxy-3-prop-2-enoxypropoxy]-2-oxoethyl]azanium;ethane;toluene is C=CCOCC(COC(=O)C[NH3+])OC(=O)CN.CC.Cc1ccccc1.Cc1ccccc1.
What is the InChIKey of [2-[2-(2-aminoacetyl)oxy-3-prop-2-enoxypropoxy]-2-oxoethyl]azanium;ethane;toluene?
The InChIKey is ZYAZEVOQJJGUFI-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H18N2O5.2C7H8.C2H6/c1-2-3-15-6-8(17-10(14)5-12)7-16-9(13)4-11;2*1-7-5-3-2-4-6-7;1-2/h2,8H,1,3-7,11-12H2;2*2-6H,1H3;1-2H3/p+1.
What are the key properties of [2-[2-(2-aminoacetyl)oxy-3-prop-2-enoxypropoxy]-2-oxoethyl]azanium;ethane;toluene?
[2-[2-(2-aminoacetyl)oxy-3-prop-2-enoxypropoxy]-2-oxoethyl]azanium;ethane;toluene has a molecular weight of 461.62 g/mol, XLogP of 2.86, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2-aminoacetyl)oxy-3-prop-2-enoxypropoxy]-2-oxoethyl]azanium;ethane;toluene is sourced from PubChem (CID 155718142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).