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2-hydroxyethyl propanoate;methane;bis(N-methylpropan-1-amine);3-[methyl(propyl)amino]propanoic acid

C26H71N3O5 — CID 158364163

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-hydroxyethyl propanoate;methane;bis(N-methylpropan-1-amine);3-[methyl(propyl)amino]propanoic acid
SMILESC.C.C.C.C.C.CCC(=O)OCCO.CCCN(C)CCC(=O)O.CCCNC.CCCNC
InChIInChI=1S/C7H15NO2.C5H10O3.2C4H11N.6CH4/c1-3-5-8(2)6-4-7(9)10;1-2-5(7)8-4-3-6;2*1-3-4-5-2;;;;;;/h3-6H2,1-2H3,(H,9,10);6H,2-4H2,1H3;2*5H,3-4H2,1-2H3;6*1H4
InChIKeyGTVATBWNVGOGGX-UHFFFAOYSA-N
MW505.87 g/mol
LogP5.78
Rot. Bonds12

About 2-hydroxyethyl propanoate;methane;bis(N-methylpropan-1-amine);3-[methyl(propyl)amino]propanoic acid

2-hydroxyethyl propanoate;methane;bis(N-methylpropan-1-amine);3-[methyl(propyl)amino]propanoic acid (PubChem CID 158364163) has the molecular formula C26H71N3O5 and a molecular weight of 505.87 g/mol. Its IUPAC name is 2-hydroxyethyl propanoate;methane;bis(N-methylpropan-1-amine);3-[methyl(propyl)amino]propanoic acid.

Molecular Properties

Compound Name2-hydroxyethyl propanoate;methane;bis(N-methylpropan-1-amine);3-[methyl(propyl)amino]propanoic acid
PubChem CID158364163
Molecular FormulaC26H71N3O5
Molecular Weight505.87 g/mol
Exact Mass505.54
IUPAC Name2-hydroxyethyl propanoate;methane;bis(N-methylpropan-1-amine);3-[methyl(propyl)amino]propanoic acid
SMILESC.C.C.C.C.C.CCC(=O)OCCO.CCCN(C)CCC(=O)O.CCCNC.CCCNC
InChIInChI=1S/C7H15NO2.C5H10O3.2C4H11N.6CH4/c1-3-5-8(2)6-4-7(9)10;1-2-5(7)8-4-3-6;2*1-3-4-5-2;;;;;;/h3-6H2,1-2H3,(H,9,10);6H,2-4H2,1H3;2*5H,3-4H2,1-2H3;6*1H4
InChIKeyGTVATBWNVGOGGX-UHFFFAOYSA-N
XLogP5.78
TPSA111.13 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.87
LogP ≤ 55.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl propanoate;methane;bis(N-methylpropan-1-amine);3-[methyl(propyl)amino]propanoic acid?
The IUPAC name of 2-hydroxyethyl propanoate;methane;bis(N-methylpropan-1-amine);3-[methyl(propyl)amino]propanoic acid (CID 158364163) is 2-hydroxyethyl propanoate;methane;bis(N-methylpropan-1-amine);3-[methyl(propyl)amino]propanoic acid.
What is the SMILES notation for 2-hydroxyethyl propanoate;methane;bis(N-methylpropan-1-amine);3-[methyl(propyl)amino]propanoic acid?
The canonical SMILES for 2-hydroxyethyl propanoate;methane;bis(N-methylpropan-1-amine);3-[methyl(propyl)amino]propanoic acid is C.C.C.C.C.C.CCC(=O)OCCO.CCCN(C)CCC(=O)O.CCCNC.CCCNC.
What is the InChIKey of 2-hydroxyethyl propanoate;methane;bis(N-methylpropan-1-amine);3-[methyl(propyl)amino]propanoic acid?
The InChIKey is GTVATBWNVGOGGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO2.C5H10O3.2C4H11N.6CH4/c1-3-5-8(2)6-4-7(9)10;1-2-5(7)8-4-3-6;2*1-3-4-5-2;;;;;;/h3-6H2,1-2H3,(H,9,10);6H,2-4H2,1H3;2*5H,3-4H2,1-2H3;6*1H4.
What are the key properties of 2-hydroxyethyl propanoate;methane;bis(N-methylpropan-1-amine);3-[methyl(propyl)amino]propanoic acid?
2-hydroxyethyl propanoate;methane;bis(N-methylpropan-1-amine);3-[methyl(propyl)amino]propanoic acid has a molecular weight of 505.87 g/mol, XLogP of 5.78, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl propanoate;methane;bis(N-methylpropan-1-amine);3-[methyl(propyl)amino]propanoic acid is sourced from PubChem (CID 158364163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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