1,4-bis(ethenyl)-2,5-dimethylpiperazine;bis(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid)

C44H70N2O6 — CID 139594695

IUPAC1,4-bis(ethenyl)-2,5-dimethylpiperazine;bis(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid)
SMILESC=CN1CC(C)N(C=C)CC1C.CC(C)(C)c1cc(CCC(=O)O)cc(C(C)(C)C)c1O.CC(C)(C)c1cc(CCC(=O)O)cc(C(C)(C)C)c1O
InChIInChI=1S/2C17H26O3.C10H18N2/c2*1-16(2,3)12-9-11(7-8-14(18)19)10-13(15(12)20)17(4,5)6;1-5-11-7-10(4)12(6-2)8-9(11)3/h2*9-10,20H,7-8H2,1-6H3,(H,18,19);5-6,9-10H,1-2,7-8H2,3-4H3
InChIKeyDETKSBJUOAXTMF-UHFFFAOYSA-N
MW723.05 g/mol
LogP9.68
Rot. Bonds8

About 1,4-bis(ethenyl)-2,5-dimethylpiperazine;bis(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid)

1,4-bis(ethenyl)-2,5-dimethylpiperazine;bis(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid) (PubChem CID 139594695) has the molecular formula C44H70N2O6 and a molecular weight of 723.05 g/mol. Its IUPAC name is 1,4-bis(ethenyl)-2,5-dimethylpiperazine;bis(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid).

Molecular Properties

Compound Name1,4-bis(ethenyl)-2,5-dimethylpiperazine;bis(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid)
PubChem CID139594695
Molecular FormulaC44H70N2O6
Molecular Weight723.05 g/mol
Exact Mass722.52
IUPAC Name1,4-bis(ethenyl)-2,5-dimethylpiperazine;bis(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid)
SMILESC=CN1CC(C)N(C=C)CC1C.CC(C)(C)c1cc(CCC(=O)O)cc(C(C)(C)C)c1O.CC(C)(C)c1cc(CCC(=O)O)cc(C(C)(C)C)c1O
InChIInChI=1S/2C17H26O3.C10H18N2/c2*1-16(2,3)12-9-11(7-8-14(18)19)10-13(15(12)20)17(4,5)6;1-5-11-7-10(4)12(6-2)8-9(11)3/h2*9-10,20H,7-8H2,1-6H3,(H,18,19);5-6,9-10H,1-2,7-8H2,3-4H3
InChIKeyDETKSBJUOAXTMF-UHFFFAOYSA-N
XLogP9.68
TPSA121.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.05
LogP ≤ 59.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,4-bis(ethenyl)-2,5-dimethylpiperazine;bis(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid)?
The IUPAC name of 1,4-bis(ethenyl)-2,5-dimethylpiperazine;bis(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid) (CID 139594695) is 1,4-bis(ethenyl)-2,5-dimethylpiperazine;bis(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid).
What is the SMILES notation for 1,4-bis(ethenyl)-2,5-dimethylpiperazine;bis(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid)?
The canonical SMILES for 1,4-bis(ethenyl)-2,5-dimethylpiperazine;bis(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid) is C=CN1CC(C)N(C=C)CC1C.CC(C)(C)c1cc(CCC(=O)O)cc(C(C)(C)C)c1O.CC(C)(C)c1cc(CCC(=O)O)cc(C(C)(C)C)c1O.
What is the InChIKey of 1,4-bis(ethenyl)-2,5-dimethylpiperazine;bis(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid)?
The InChIKey is DETKSBJUOAXTMF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H26O3.C10H18N2/c2*1-16(2,3)12-9-11(7-8-14(18)19)10-13(15(12)20)17(4,5)6;1-5-11-7-10(4)12(6-2)8-9(11)3/h2*9-10,20H,7-8H2,1-6H3,(H,18,19);5-6,9-10H,1-2,7-8H2,3-4H3.
What are the key properties of 1,4-bis(ethenyl)-2,5-dimethylpiperazine;bis(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid)?
1,4-bis(ethenyl)-2,5-dimethylpiperazine;bis(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid) has a molecular weight of 723.05 g/mol, XLogP of 9.68, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(ethenyl)-2,5-dimethylpiperazine;bis(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid) is sourced from PubChem (CID 139594695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).