diazanium;hexanedioate;hexanedioic acid

C12H26N2O8 — CID 159515789

IUPACdiazanium;hexanedioate;hexanedioic acid
SMILESO=C(O)CCCCC(=O)O.O=C([O-])CCCCC(=O)[O-].[NH4+].[NH4+]
InChIInChI=1S/2C6H10O4.2H3N/c2*7-5(8)3-1-2-4-6(9)10;;/h2*1-4H2,(H,7,8)(H,9,10);2*1H3
InChIKeyMBEGWKVVSCKKJY-UHFFFAOYSA-N
MW326.35 g/mol
LogP-0.49
Rot. Bonds10

About diazanium;hexanedioate;hexanedioic acid

diazanium;hexanedioate;hexanedioic acid (PubChem CID 159515789) has the molecular formula C12H26N2O8 and a molecular weight of 326.35 g/mol. Its IUPAC name is diazanium;hexanedioate;hexanedioic acid.

Molecular Properties

Compound Namediazanium;hexanedioate;hexanedioic acid
PubChem CID159515789
Molecular FormulaC12H26N2O8
Molecular Weight326.35 g/mol
Exact Mass326.17
IUPAC Namediazanium;hexanedioate;hexanedioic acid
SMILESO=C(O)CCCCC(=O)O.O=C([O-])CCCCC(=O)[O-].[NH4+].[NH4+]
InChIInChI=1S/2C6H10O4.2H3N/c2*7-5(8)3-1-2-4-6(9)10;;/h2*1-4H2,(H,7,8)(H,9,10);2*1H3
InChIKeyMBEGWKVVSCKKJY-UHFFFAOYSA-N
XLogP-0.49
TPSA227.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 5-0.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

hexanedioate;hexanedioic acid
CID 90469810
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CID 5459958
lithium;butanedioic acid;6-hydroxy-6-oxohexanoate
CID 175049997
disodium;butanedioic acid;hexanedioate
CID 163708561
dipotassium;4-hydroxy-4-oxobutanoate;5-hydroxy-5-oxopentanoate
CID 158109252
potassium;hexanoate;hexanoic acid
CID 175726310
aluminum;tris(hexanoate);nonadecakis(hexanoic acid)
CID 175347861
diazanium;decanedioate;tetrahydrate
CID 164522068
sodium;docosanoic acid;octadecanoate
CID 174660155
strontium;bis(octadecanoate);octadecanoic acid
CID 159373393
dimagnesium;tetrakis(octadecanoate);hexakis(octadecanoic acid)
CID 173319614
magnesium;bis(octadecanoate);octadecanoic acid
CID 158576428

Frequently Asked Questions

What is the IUPAC name of diazanium;hexanedioate;hexanedioic acid?
The IUPAC name of diazanium;hexanedioate;hexanedioic acid (CID 159515789) is diazanium;hexanedioate;hexanedioic acid.
What is the SMILES notation for diazanium;hexanedioate;hexanedioic acid?
The canonical SMILES for diazanium;hexanedioate;hexanedioic acid is O=C(O)CCCCC(=O)O.O=C([O-])CCCCC(=O)[O-].[NH4+].[NH4+].
What is the InChIKey of diazanium;hexanedioate;hexanedioic acid?
The InChIKey is MBEGWKVVSCKKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H10O4.2H3N/c2*7-5(8)3-1-2-4-6(9)10;;/h2*1-4H2,(H,7,8)(H,9,10);2*1H3.
What are the key properties of diazanium;hexanedioate;hexanedioic acid?
diazanium;hexanedioate;hexanedioic acid has a molecular weight of 326.35 g/mol, XLogP of -0.49, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diazanium;hexanedioate;hexanedioic acid is sourced from PubChem (CID 159515789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).