bis(1-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(methoxymethyl)phenyl]ethanone);oxalic acid

C36H56N2O12 — CID 24832570

IUPACbis(1-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(methoxymethyl)phenyl]ethanone);oxalic acid
SMILESCOCc1cc(C(C)=O)ccc1OCC(O)CNC(C)(C)C.COCc1cc(C(C)=O)ccc1OCC(O)CNC(C)(C)C.O=C(O)C(=O)O
InChIInChI=1S/2C17H27NO4.C2H2O4/c2*1-12(19)13-6-7-16(14(8-13)10-21-5)22-11-15(20)9-18-17(2,3)4;3-1(4)2(5)6/h2*6-8,15,18,20H,9-11H2,1-5H3;(H,3,4)(H,5,6)
InChIKeyGFQBKNCWWYYXAZ-UHFFFAOYSA-N
MW708.85 g/mol
LogP3.48
Rot. Bonds16

About bis(1-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(methoxymethyl)phenyl]ethanone);oxalic acid

bis(1-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(methoxymethyl)phenyl]ethanone);oxalic acid (PubChem CID 24832570) has the molecular formula C36H56N2O12 and a molecular weight of 708.85 g/mol. Its IUPAC name is bis(1-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(methoxymethyl)phenyl]ethanone);oxalic acid.

Molecular Properties

Compound Namebis(1-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(methoxymethyl)phenyl]ethanone);oxalic acid
PubChem CID24832570
Molecular FormulaC36H56N2O12
Molecular Weight708.85 g/mol
Exact Mass708.38
IUPAC Namebis(1-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(methoxymethyl)phenyl]ethanone);oxalic acid
SMILESCOCc1cc(C(C)=O)ccc1OCC(O)CNC(C)(C)C.COCc1cc(C(C)=O)ccc1OCC(O)CNC(C)(C)C.O=C(O)C(=O)O
InChIInChI=1S/2C17H27NO4.C2H2O4/c2*1-12(19)13-6-7-16(14(8-13)10-21-5)22-11-15(20)9-18-17(2,3)4;3-1(4)2(5)6/h2*6-8,15,18,20H,9-11H2,1-5H3;(H,3,4)(H,5,6)
InChIKeyGFQBKNCWWYYXAZ-UHFFFAOYSA-N
XLogP3.48
TPSA210.18 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500708.85
LogP ≤ 53.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(1-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(methoxymethyl)phenyl]ethanone);oxalic acid?
The IUPAC name of bis(1-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(methoxymethyl)phenyl]ethanone);oxalic acid (CID 24832570) is bis(1-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(methoxymethyl)phenyl]ethanone);oxalic acid.
What is the SMILES notation for bis(1-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(methoxymethyl)phenyl]ethanone);oxalic acid?
The canonical SMILES for bis(1-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(methoxymethyl)phenyl]ethanone);oxalic acid is COCc1cc(C(C)=O)ccc1OCC(O)CNC(C)(C)C.COCc1cc(C(C)=O)ccc1OCC(O)CNC(C)(C)C.O=C(O)C(=O)O.
What is the InChIKey of bis(1-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(methoxymethyl)phenyl]ethanone);oxalic acid?
The InChIKey is GFQBKNCWWYYXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H27NO4.C2H2O4/c2*1-12(19)13-6-7-16(14(8-13)10-21-5)22-11-15(20)9-18-17(2,3)4;3-1(4)2(5)6/h2*6-8,15,18,20H,9-11H2,1-5H3;(H,3,4)(H,5,6).
What are the key properties of bis(1-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(methoxymethyl)phenyl]ethanone);oxalic acid?
bis(1-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(methoxymethyl)phenyl]ethanone);oxalic acid has a molecular weight of 708.85 g/mol, XLogP of 3.48, 16 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(methoxymethyl)phenyl]ethanone);oxalic acid is sourced from PubChem (CID 24832570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).