phthalate;bis(1,2,3-trimethyl-1,3-diazinan-1-ium)

C22H38N4O4 — CID 21185432

IUPACphthalate;bis(1,2,3-trimethyl-1,3-diazinan-1-ium)
SMILESCC1N(C)CCC[NH+]1C.CC1N(C)CCC[NH+]1C.O=C([O-])c1ccccc1C(=O)[O-]
InChIInChI=1S/C8H6O4.2C7H16N2/c9-7(10)5-3-1-2-4-6(5)8(11)12;2*1-7-8(2)5-4-6-9(7)3/h1-4H,(H,9,10)(H,11,12);2*7H,4-6H2,1-3H3
InChIKeyDYJMEGLNXPJSCT-UHFFFAOYSA-N
MW422.57 g/mol
LogP-3.22
Rot. Bonds2

About phthalate;bis(1,2,3-trimethyl-1,3-diazinan-1-ium)

phthalate;bis(1,2,3-trimethyl-1,3-diazinan-1-ium) (PubChem CID 21185432) has the molecular formula C22H38N4O4 and a molecular weight of 422.57 g/mol. Its IUPAC name is phthalate;bis(1,2,3-trimethyl-1,3-diazinan-1-ium).

Molecular Properties

Compound Namephthalate;bis(1,2,3-trimethyl-1,3-diazinan-1-ium)
PubChem CID21185432
Molecular FormulaC22H38N4O4
Molecular Weight422.57 g/mol
Exact Mass422.29
IUPAC Namephthalate;bis(1,2,3-trimethyl-1,3-diazinan-1-ium)
SMILESCC1N(C)CCC[NH+]1C.CC1N(C)CCC[NH+]1C.O=C([O-])c1ccccc1C(=O)[O-]
InChIInChI=1S/C8H6O4.2C7H16N2/c9-7(10)5-3-1-2-4-6(5)8(11)12;2*1-7-8(2)5-4-6-9(7)3/h1-4H,(H,9,10)(H,11,12);2*7H,4-6H2,1-3H3
InChIKeyDYJMEGLNXPJSCT-UHFFFAOYSA-N
XLogP-3.22
TPSA95.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 5-3.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of phthalate;bis(1,2,3-trimethyl-1,3-diazinan-1-ium)?
The IUPAC name of phthalate;bis(1,2,3-trimethyl-1,3-diazinan-1-ium) (CID 21185432) is phthalate;bis(1,2,3-trimethyl-1,3-diazinan-1-ium).
What is the SMILES notation for phthalate;bis(1,2,3-trimethyl-1,3-diazinan-1-ium)?
The canonical SMILES for phthalate;bis(1,2,3-trimethyl-1,3-diazinan-1-ium) is CC1N(C)CCC[NH+]1C.CC1N(C)CCC[NH+]1C.O=C([O-])c1ccccc1C(=O)[O-].
What is the InChIKey of phthalate;bis(1,2,3-trimethyl-1,3-diazinan-1-ium)?
The InChIKey is DYJMEGLNXPJSCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O4.2C7H16N2/c9-7(10)5-3-1-2-4-6(5)8(11)12;2*1-7-8(2)5-4-6-9(7)3/h1-4H,(H,9,10)(H,11,12);2*7H,4-6H2,1-3H3.
What are the key properties of phthalate;bis(1,2,3-trimethyl-1,3-diazinan-1-ium)?
phthalate;bis(1,2,3-trimethyl-1,3-diazinan-1-ium) has a molecular weight of 422.57 g/mol, XLogP of -3.22, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phthalate;bis(1,2,3-trimethyl-1,3-diazinan-1-ium) is sourced from PubChem (CID 21185432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).