bis(piperidin-1-ium);terephthalate

C18H28N2O4 — CID 15763676

IUPACbis(piperidin-1-ium);terephthalate
SMILESC1CC[NH2+]CC1.C1CC[NH2+]CC1.O=C([O-])c1ccc(C(=O)[O-])cc1
InChIInChI=1S/C8H6O4.2C5H11N/c9-7(10)5-1-2-6(4-3-5)8(11)12;2*1-2-4-6-5-3-1/h1-4H,(H,9,10)(H,11,12);2*6H,1-5H2
InChIKeyISTQFNLCDWDJFO-UHFFFAOYSA-N
MW336.43 g/mol
LogP-2.12
Rot. Bonds2

About bis(piperidin-1-ium);terephthalate

bis(piperidin-1-ium);terephthalate (PubChem CID 15763676) has the molecular formula C18H28N2O4 and a molecular weight of 336.43 g/mol. Its IUPAC name is bis(piperidin-1-ium);terephthalate.

Molecular Properties

Compound Namebis(piperidin-1-ium);terephthalate
PubChem CID15763676
Molecular FormulaC18H28N2O4
Molecular Weight336.43 g/mol
Exact Mass336.20
IUPAC Namebis(piperidin-1-ium);terephthalate
SMILESC1CC[NH2+]CC1.C1CC[NH2+]CC1.O=C([O-])c1ccc(C(=O)[O-])cc1
InChIInChI=1S/C8H6O4.2C5H11N/c9-7(10)5-1-2-6(4-3-5)8(11)12;2*1-2-4-6-5-3-1/h1-4H,(H,9,10)(H,11,12);2*6H,1-5H2
InChIKeyISTQFNLCDWDJFO-UHFFFAOYSA-N
XLogP-2.12
TPSA113.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 5-2.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of bis(piperidin-1-ium);terephthalate?
The IUPAC name of bis(piperidin-1-ium);terephthalate (CID 15763676) is bis(piperidin-1-ium);terephthalate.
What is the SMILES notation for bis(piperidin-1-ium);terephthalate?
The canonical SMILES for bis(piperidin-1-ium);terephthalate is C1CC[NH2+]CC1.C1CC[NH2+]CC1.O=C([O-])c1ccc(C(=O)[O-])cc1.
What is the InChIKey of bis(piperidin-1-ium);terephthalate?
The InChIKey is ISTQFNLCDWDJFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O4.2C5H11N/c9-7(10)5-1-2-6(4-3-5)8(11)12;2*1-2-4-6-5-3-1/h1-4H,(H,9,10)(H,11,12);2*6H,1-5H2.
What are the key properties of bis(piperidin-1-ium);terephthalate?
bis(piperidin-1-ium);terephthalate has a molecular weight of 336.43 g/mol, XLogP of -2.12, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(piperidin-1-ium);terephthalate is sourced from PubChem (CID 15763676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).