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

C38H60N2O12 — CID 24832568

IUPACbis(1-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(ethoxymethyl)phenyl]ethanone);oxalic acid
SMILESCCOCc1cc(C(C)=O)ccc1OCC(O)CNC(C)(C)C.CCOCc1cc(C(C)=O)ccc1OCC(O)CNC(C)(C)C.O=C(O)C(=O)O
InChIInChI=1S/2C18H29NO4.C2H2O4/c2*1-6-22-11-15-9-14(13(2)20)7-8-17(15)23-12-16(21)10-19-18(3,4)5;3-1(4)2(5)6/h2*7-9,16,19,21H,6,10-12H2,1-5H3;(H,3,4)(H,5,6)
InChIKeyCWJSAYPYOAWYSQ-UHFFFAOYSA-N
MW736.90 g/mol
LogP4.26
Rot. Bonds18

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

bis(1-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(ethoxymethyl)phenyl]ethanone);oxalic acid (PubChem CID 24832568) has the molecular formula C38H60N2O12 and a molecular weight of 736.90 g/mol. Its IUPAC name is bis(1-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(ethoxymethyl)phenyl]ethanone);oxalic acid.

Molecular Properties

Compound Namebis(1-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(ethoxymethyl)phenyl]ethanone);oxalic acid
PubChem CID24832568
Molecular FormulaC38H60N2O12
Molecular Weight736.90 g/mol
Exact Mass736.41
IUPAC Namebis(1-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(ethoxymethyl)phenyl]ethanone);oxalic acid
SMILESCCOCc1cc(C(C)=O)ccc1OCC(O)CNC(C)(C)C.CCOCc1cc(C(C)=O)ccc1OCC(O)CNC(C)(C)C.O=C(O)C(=O)O
InChIInChI=1S/2C18H29NO4.C2H2O4/c2*1-6-22-11-15-9-14(13(2)20)7-8-17(15)23-12-16(21)10-19-18(3,4)5;3-1(4)2(5)6/h2*7-9,16,19,21H,6,10-12H2,1-5H3;(H,3,4)(H,5,6)
InChIKeyCWJSAYPYOAWYSQ-UHFFFAOYSA-N
XLogP4.26
TPSA210.18 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500736.90
LogP ≤ 54.26
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-(ethoxymethyl)phenyl]ethanone);oxalic acid?
The IUPAC name of bis(1-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(ethoxymethyl)phenyl]ethanone);oxalic acid (CID 24832568) is bis(1-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(ethoxymethyl)phenyl]ethanone);oxalic acid.
What is the SMILES notation for bis(1-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(ethoxymethyl)phenyl]ethanone);oxalic acid?
The canonical SMILES for bis(1-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(ethoxymethyl)phenyl]ethanone);oxalic acid is CCOCc1cc(C(C)=O)ccc1OCC(O)CNC(C)(C)C.CCOCc1cc(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-(ethoxymethyl)phenyl]ethanone);oxalic acid?
The InChIKey is CWJSAYPYOAWYSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H29NO4.C2H2O4/c2*1-6-22-11-15-9-14(13(2)20)7-8-17(15)23-12-16(21)10-19-18(3,4)5;3-1(4)2(5)6/h2*7-9,16,19,21H,6,10-12H2,1-5H3;(H,3,4)(H,5,6).
What are the key properties of bis(1-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(ethoxymethyl)phenyl]ethanone);oxalic acid?
bis(1-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(ethoxymethyl)phenyl]ethanone);oxalic acid has a molecular weight of 736.90 g/mol, XLogP of 4.26, 18 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-(ethoxymethyl)phenyl]ethanone);oxalic acid is sourced from PubChem (CID 24832568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).