2-azaniumylethyl(dimethyl)azanium;bis(3-carboxyphenolate)

C18H24N2O6 — CID 139082244

IUPAC2-azaniumylethyl(dimethyl)azanium;bis(3-carboxyphenolate)
SMILESC[NH+](C)CC[NH3+].O=C(O)c1cccc([O-])c1.O=C(O)c1cccc([O-])c1
InChIInChI=1S/2C7H6O3.C4H12N2/c2*8-6-3-1-2-5(4-6)7(9)10;1-6(2)4-3-5/h2*1-4,8H,(H,9,10);3-5H2,1-2H3
InChIKeyRLOVGBKOXHINQY-UHFFFAOYSA-N
MW364.40 g/mol
LogP-1.71
Rot. Bonds4

About 2-azaniumylethyl(dimethyl)azanium;bis(3-carboxyphenolate)

2-azaniumylethyl(dimethyl)azanium;bis(3-carboxyphenolate) (PubChem CID 139082244) has the molecular formula C18H24N2O6 and a molecular weight of 364.40 g/mol. Its IUPAC name is 2-azaniumylethyl(dimethyl)azanium;bis(3-carboxyphenolate).

Molecular Properties

Compound Name2-azaniumylethyl(dimethyl)azanium;bis(3-carboxyphenolate)
PubChem CID139082244
Molecular FormulaC18H24N2O6
Molecular Weight364.40 g/mol
Exact Mass364.16
IUPAC Name2-azaniumylethyl(dimethyl)azanium;bis(3-carboxyphenolate)
SMILESC[NH+](C)CC[NH3+].O=C(O)c1cccc([O-])c1.O=C(O)c1cccc([O-])c1
InChIInChI=1S/2C7H6O3.C4H12N2/c2*8-6-3-1-2-5(4-6)7(9)10;1-6(2)4-3-5/h2*1-4,8H,(H,9,10);3-5H2,1-2H3
InChIKeyRLOVGBKOXHINQY-UHFFFAOYSA-N
XLogP-1.71
TPSA152.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 5-1.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-azaniumylethyl(dimethyl)azanium;bis(3-carboxyphenolate)?
The IUPAC name of 2-azaniumylethyl(dimethyl)azanium;bis(3-carboxyphenolate) (CID 139082244) is 2-azaniumylethyl(dimethyl)azanium;bis(3-carboxyphenolate).
What is the SMILES notation for 2-azaniumylethyl(dimethyl)azanium;bis(3-carboxyphenolate)?
The canonical SMILES for 2-azaniumylethyl(dimethyl)azanium;bis(3-carboxyphenolate) is C[NH+](C)CC[NH3+].O=C(O)c1cccc([O-])c1.O=C(O)c1cccc([O-])c1.
What is the InChIKey of 2-azaniumylethyl(dimethyl)azanium;bis(3-carboxyphenolate)?
The InChIKey is RLOVGBKOXHINQY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H6O3.C4H12N2/c2*8-6-3-1-2-5(4-6)7(9)10;1-6(2)4-3-5/h2*1-4,8H,(H,9,10);3-5H2,1-2H3.
What are the key properties of 2-azaniumylethyl(dimethyl)azanium;bis(3-carboxyphenolate)?
2-azaniumylethyl(dimethyl)azanium;bis(3-carboxyphenolate) has a molecular weight of 364.40 g/mol, XLogP of -1.71, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azaniumylethyl(dimethyl)azanium;bis(3-carboxyphenolate) is sourced from PubChem (CID 139082244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).