hexanedioate;hexanedioic acid;bis(2-methyl-1H-imidazol-3-ium);dihydrate

C20H36N4O10 — CID 139045359

IUPAChexanedioate;hexanedioic acid;bis(2-methyl-1H-imidazol-3-ium);dihydrate
SMILESCc1[nH]cc[nH+]1.Cc1[nH]cc[nH+]1.O.O.O=C(O)CCCCC(=O)O.O=C([O-])CCCCC(=O)[O-]
InChIInChI=1S/2C6H10O4.2C4H6N2.2H2O/c2*7-5(8)3-1-2-4-6(9)10;2*1-4-5-2-3-6-4;;/h2*1-4H2,(H,7,8)(H,9,10);2*2-3H,1H3,(H,5,6);2*1H2
InChIKeyPBJNNUFUYWYTSO-UHFFFAOYSA-N
MW492.53 g/mol
LogP-2.61
Rot. Bonds10

About hexanedioate;hexanedioic acid;bis(2-methyl-1H-imidazol-3-ium);dihydrate

hexanedioate;hexanedioic acid;bis(2-methyl-1H-imidazol-3-ium);dihydrate (PubChem CID 139045359) has the molecular formula C20H36N4O10 and a molecular weight of 492.53 g/mol. Its IUPAC name is hexanedioate;hexanedioic acid;bis(2-methyl-1H-imidazol-3-ium);dihydrate.

Molecular Properties

Compound Namehexanedioate;hexanedioic acid;bis(2-methyl-1H-imidazol-3-ium);dihydrate
PubChem CID139045359
Molecular FormulaC20H36N4O10
Molecular Weight492.53 g/mol
Exact Mass492.24
IUPAC Namehexanedioate;hexanedioic acid;bis(2-methyl-1H-imidazol-3-ium);dihydrate
SMILESCc1[nH]cc[nH+]1.Cc1[nH]cc[nH+]1.O.O.O=C(O)CCCCC(=O)O.O=C([O-])CCCCC(=O)[O-]
InChIInChI=1S/2C6H10O4.2C4H6N2.2H2O/c2*7-5(8)3-1-2-4-6(9)10;2*1-4-5-2-3-6-4;;/h2*1-4H2,(H,7,8)(H,9,10);2*2-3H,1H3,(H,5,6);2*1H2
InChIKeyPBJNNUFUYWYTSO-UHFFFAOYSA-N
XLogP-2.61
TPSA277.72 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.53
LogP ≤ 5-2.61
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
diazanium;hexanedioate;hexanedioic acid
CID 159515789
7-hydroxy-7-oxoheptanoate
CID 5459958
lithium;butanedioic acid;6-hydroxy-6-oxohexanoate
CID 175049997
calcium;bis(octadecanoate);bis(octadecanoic acid);hydrate
CID 174978246
disodium;butanedioic acid;hexanedioate
CID 163708561
potassium;hexanoate;hexanoic acid
CID 175726310
aluminum;tris(hexanoate);nonadecakis(hexanoic acid)
CID 175347861
magnesium;bis(octadecanoate);octadecanoic acid
CID 158576428
sodium;docosanoic acid;octadecanoate
CID 174660155
strontium;bis(octadecanoate);octadecanoic acid
CID 159373393
dimagnesium;tetrakis(octadecanoate);hexakis(octadecanoic acid)
CID 173319614

Frequently Asked Questions

What is the IUPAC name of hexanedioate;hexanedioic acid;bis(2-methyl-1H-imidazol-3-ium);dihydrate?
The IUPAC name of hexanedioate;hexanedioic acid;bis(2-methyl-1H-imidazol-3-ium);dihydrate (CID 139045359) is hexanedioate;hexanedioic acid;bis(2-methyl-1H-imidazol-3-ium);dihydrate.
What is the SMILES notation for hexanedioate;hexanedioic acid;bis(2-methyl-1H-imidazol-3-ium);dihydrate?
The canonical SMILES for hexanedioate;hexanedioic acid;bis(2-methyl-1H-imidazol-3-ium);dihydrate is Cc1[nH]cc[nH+]1.Cc1[nH]cc[nH+]1.O.O.O=C(O)CCCCC(=O)O.O=C([O-])CCCCC(=O)[O-].
What is the InChIKey of hexanedioate;hexanedioic acid;bis(2-methyl-1H-imidazol-3-ium);dihydrate?
The InChIKey is PBJNNUFUYWYTSO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H10O4.2C4H6N2.2H2O/c2*7-5(8)3-1-2-4-6(9)10;2*1-4-5-2-3-6-4;;/h2*1-4H2,(H,7,8)(H,9,10);2*2-3H,1H3,(H,5,6);2*1H2.
What are the key properties of hexanedioate;hexanedioic acid;bis(2-methyl-1H-imidazol-3-ium);dihydrate?
hexanedioate;hexanedioic acid;bis(2-methyl-1H-imidazol-3-ium);dihydrate has a molecular weight of 492.53 g/mol, XLogP of -2.61, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hexanedioate;hexanedioic acid;bis(2-methyl-1H-imidazol-3-ium);dihydrate is sourced from PubChem (CID 139045359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).