bis(2-carboxyphenolate);bis(di(propan-2-yl)azanium)

C26H42N2O6 — CID 142717854

IUPACbis(2-carboxyphenolate);bis(di(propan-2-yl)azanium)
SMILESCC(C)[NH2+]C(C)C.CC(C)[NH2+]C(C)C.O=C(O)c1ccccc1[O-].O=C(O)c1ccccc1[O-]
InChIInChI=1S/2C7H6O3.2C6H15N/c2*8-6-4-2-1-3-5(6)7(9)10;2*1-5(2)7-6(3)4/h2*1-4,8H,(H,9,10);2*5-7H,1-4H3
InChIKeyBNGVSMPRKIIOGS-UHFFFAOYSA-N
MW478.63 g/mol
LogP1.65
Rot. Bonds6

About bis(2-carboxyphenolate);bis(di(propan-2-yl)azanium)

bis(2-carboxyphenolate);bis(di(propan-2-yl)azanium) (PubChem CID 142717854) has the molecular formula C26H42N2O6 and a molecular weight of 478.63 g/mol. Its IUPAC name is bis(2-carboxyphenolate);bis(di(propan-2-yl)azanium).

Molecular Properties

Compound Namebis(2-carboxyphenolate);bis(di(propan-2-yl)azanium)
PubChem CID142717854
Molecular FormulaC26H42N2O6
Molecular Weight478.63 g/mol
Exact Mass478.30
IUPAC Namebis(2-carboxyphenolate);bis(di(propan-2-yl)azanium)
SMILESCC(C)[NH2+]C(C)C.CC(C)[NH2+]C(C)C.O=C(O)c1ccccc1[O-].O=C(O)c1ccccc1[O-]
InChIInChI=1S/2C7H6O3.2C6H15N/c2*8-6-4-2-1-3-5(6)7(9)10;2*1-5(2)7-6(3)4/h2*1-4,8H,(H,9,10);2*5-7H,1-4H3
InChIKeyBNGVSMPRKIIOGS-UHFFFAOYSA-N
XLogP1.65
TPSA153.94 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.63
LogP ≤ 51.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 158005371
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potassium 2-carboxyphenolate
CID 23689489
dimagnesium;tetrakis(2-carboxyphenolate)
CID 158207180
dicalcium bis(2-carboxyphenolate)
CID 158572383
dilithium bis(2-carboxyphenolate)
CID 54690284
magnesium tris(2-carboxyphenolate)
CID 54714197
triazanium;tris(2-carboxyphenolate)
CID 172802459
magnesium bis(2-carboxyphenolate)
CID 54684589
2-carboxyphenolate carbonate
CID 54676053
magnesium;bis(2-carboxyphenolate);trihydrate
CID 172729284

Frequently Asked Questions

What is the IUPAC name of bis(2-carboxyphenolate);bis(di(propan-2-yl)azanium)?
The IUPAC name of bis(2-carboxyphenolate);bis(di(propan-2-yl)azanium) (CID 142717854) is bis(2-carboxyphenolate);bis(di(propan-2-yl)azanium).
What is the SMILES notation for bis(2-carboxyphenolate);bis(di(propan-2-yl)azanium)?
The canonical SMILES for bis(2-carboxyphenolate);bis(di(propan-2-yl)azanium) is CC(C)[NH2+]C(C)C.CC(C)[NH2+]C(C)C.O=C(O)c1ccccc1[O-].O=C(O)c1ccccc1[O-].
What is the InChIKey of bis(2-carboxyphenolate);bis(di(propan-2-yl)azanium)?
The InChIKey is BNGVSMPRKIIOGS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H6O3.2C6H15N/c2*8-6-4-2-1-3-5(6)7(9)10;2*1-5(2)7-6(3)4/h2*1-4,8H,(H,9,10);2*5-7H,1-4H3.
What are the key properties of bis(2-carboxyphenolate);bis(di(propan-2-yl)azanium)?
bis(2-carboxyphenolate);bis(di(propan-2-yl)azanium) has a molecular weight of 478.63 g/mol, XLogP of 1.65, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-carboxyphenolate);bis(di(propan-2-yl)azanium) is sourced from PubChem (CID 142717854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).