2,6-diaminohexanoate;quinolin-8-olate;thorium(4+);dinitrate

C15H19N5O9Th — CID 71625008

IUPAC2,6-diaminohexanoate;quinolin-8-olate;thorium(4+);dinitrate
SMILESNCCCCC(N)C(=O)[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[O-]c1cccc2cccnc12.[Th+4]
InChIInChI=1S/C9H7NO.C6H14N2O2.2NO3.Th/c11-8-5-1-3-7-4-2-6-10-9(7)8;7-4-2-1-3-5(8)6(9)10;2*2-1(3)4;/h1-6,11H;5H,1-4,7-8H2,(H,9,10);;;/q;;2*-1;+4/p-2
InChIKeyNFHXDNIMTJRIMC-UHFFFAOYSA-L
MW645.38 g/mol
LogP-0.98
Rot. Bonds5

About 2,6-diaminohexanoate;quinolin-8-olate;thorium(4+);dinitrate

2,6-diaminohexanoate;quinolin-8-olate;thorium(4+);dinitrate (PubChem CID 71625008) has the molecular formula C15H19N5O9Th and a molecular weight of 645.38 g/mol. Its IUPAC name is 2,6-diaminohexanoate;quinolin-8-olate;thorium(4+);dinitrate.

Molecular Properties

Compound Name2,6-diaminohexanoate;quinolin-8-olate;thorium(4+);dinitrate
PubChem CID71625008
Molecular FormulaC15H19N5O9Th
Molecular Weight645.38 g/mol
Exact Mass645.16
IUPAC Name2,6-diaminohexanoate;quinolin-8-olate;thorium(4+);dinitrate
SMILESNCCCCC(N)C(=O)[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[O-]c1cccc2cccnc12.[Th+4]
InChIInChI=1S/C9H7NO.C6H14N2O2.2NO3.Th/c11-8-5-1-3-7-4-2-6-10-9(7)8;7-4-2-1-3-5(8)6(9)10;2*2-1(3)4;/h1-6,11H;5H,1-4,7-8H2,(H,9,10);;;/q;;2*-1;+4/p-2
InChIKeyNFHXDNIMTJRIMC-UHFFFAOYSA-L
XLogP-0.98
TPSA260.52 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.38
LogP ≤ 5-0.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

lithium (2S)-2,6-diaminohexanoate
CID 87930747
bis(2,6-diaminohexanoate);nickel(2+)
CID 175523935
dipotassium bis((2S)-2,6-diaminohexanoate)
CID 142684658
dicopper;(2S)-2-hydroxybutanedioate;tris(1,10-phenanthroline);dinitrate;tetrahydrate
CID 139059307
2,7-diaminooctanedioate;bis(palladium(2+));bis(2-pyridin-2-ylpyridine);dichloride
CID 3081848
zinc bis(quinolin-8-olate)
CID 162394451
palladium(2+);bis(quinolin-8-olate)
CID 15139981
iron(2+);bis(quinolin-8-olate)
CID 14497034
tris(quinolin-8-olate);zirconium-89(3+)
CID 155884448
tricopper;bis(2-oxidobenzoate);bis(quinolin-8-olate)
CID 69050117
potassium;quinolin-8-olate;sulfuric acid
CID 170843806
lead(2+);bis(1,10-phenanthroline);dinitrate
CID 139206065

Frequently Asked Questions

What is the IUPAC name of 2,6-diaminohexanoate;quinolin-8-olate;thorium(4+);dinitrate?
The IUPAC name of 2,6-diaminohexanoate;quinolin-8-olate;thorium(4+);dinitrate (CID 71625008) is 2,6-diaminohexanoate;quinolin-8-olate;thorium(4+);dinitrate.
What is the SMILES notation for 2,6-diaminohexanoate;quinolin-8-olate;thorium(4+);dinitrate?
The canonical SMILES for 2,6-diaminohexanoate;quinolin-8-olate;thorium(4+);dinitrate is NCCCCC(N)C(=O)[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[O-]c1cccc2cccnc12.[Th+4].
What is the InChIKey of 2,6-diaminohexanoate;quinolin-8-olate;thorium(4+);dinitrate?
The InChIKey is NFHXDNIMTJRIMC-UHFFFAOYSA-L. The full InChI is InChI=1S/C9H7NO.C6H14N2O2.2NO3.Th/c11-8-5-1-3-7-4-2-6-10-9(7)8;7-4-2-1-3-5(8)6(9)10;2*2-1(3)4;/h1-6,11H;5H,1-4,7-8H2,(H,9,10);;;/q;;2*-1;+4/p-2.
What are the key properties of 2,6-diaminohexanoate;quinolin-8-olate;thorium(4+);dinitrate?
2,6-diaminohexanoate;quinolin-8-olate;thorium(4+);dinitrate has a molecular weight of 645.38 g/mol, XLogP of -0.98, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diaminohexanoate;quinolin-8-olate;thorium(4+);dinitrate is sourced from PubChem (CID 71625008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).