hexakis(ethyl N-aminocarbamate);bis(nickel(2+));tetranitrate

C18H48N16Ni2O24 — CID 139074128

IUPAChexakis(ethyl N-aminocarbamate);bis(nickel(2+));tetranitrate
SMILESCCOC(=O)NN.CCOC(=O)NN.CCOC(=O)NN.CCOC(=O)NN.CCOC(=O)NN.CCOC(=O)NN.O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Ni+2].[Ni+2]
InChIInChI=1S/6C3H8N2O2.4NO3.2Ni/c6*1-2-7-3(6)5-4;4*2-1(3)4;;/h6*2,4H2,1H3,(H,5,6);;;;;;/q;;;;;;4*-1;2*+2
InChIKeyKAEJOOUTUQJXHB-UHFFFAOYSA-N
MW990.06 g/mol
LogP-3.32
Rot. Bonds6

About hexakis(ethyl N-aminocarbamate);bis(nickel(2+));tetranitrate

hexakis(ethyl N-aminocarbamate);bis(nickel(2+));tetranitrate (PubChem CID 139074128) has the molecular formula C18H48N16Ni2O24 and a molecular weight of 990.06 g/mol. Its IUPAC name is hexakis(ethyl N-aminocarbamate);bis(nickel(2+));tetranitrate.

Molecular Properties

Compound Namehexakis(ethyl N-aminocarbamate);bis(nickel(2+));tetranitrate
PubChem CID139074128
Molecular FormulaC18H48N16Ni2O24
Molecular Weight990.06 g/mol
Exact Mass988.17
IUPAC Namehexakis(ethyl N-aminocarbamate);bis(nickel(2+));tetranitrate
SMILESCCOC(=O)NN.CCOC(=O)NN.CCOC(=O)NN.CCOC(=O)NN.CCOC(=O)NN.CCOC(=O)NN.O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Ni+2].[Ni+2]
InChIInChI=1S/6C3H8N2O2.4NO3.2Ni/c6*1-2-7-3(6)5-4;4*2-1(3)4;;/h6*2,4H2,1H3,(H,5,6);;;;;;/q;;;;;;4*-1;2*+2
InChIKeyKAEJOOUTUQJXHB-UHFFFAOYSA-N
XLogP-3.32
TPSA650.90 Ų
H-Bond Donors12
H-Bond Acceptors30
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500990.06
LogP ≤ 5-3.32
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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

ethyl N-aminocarbamate;pyrimidine
CID 174640188
1,3-bis(ethoxycarbonylamino)-1,3-dioxopropane-2-diazonium nitrate
CID 71383820
azane;ethyl N-ethylcarbamate
CID 88547448
ethyl N-hydroxycarbamate
CID 11510
N-ethoxycarbonylcarbamothioate
CID 19787554
ethyl N-iodocarbamate
CID 21443578
CID 88818502
CID 88818502
diethyl propanedioate;titanium
CID 174779178
ethyl 2-nitramidopropanoate
CID 131858521
ethyl N-fluorocarbamate;methane
CID 158743481
cobalt;ethyl N-(ethoxycarbonylcarbamoyl)carbamate
CID 160975753
ethyl N-methylcarbamate;formaldehyde
CID 160650405

Frequently Asked Questions

What is the IUPAC name of hexakis(ethyl N-aminocarbamate);bis(nickel(2+));tetranitrate?
The IUPAC name of hexakis(ethyl N-aminocarbamate);bis(nickel(2+));tetranitrate (CID 139074128) is hexakis(ethyl N-aminocarbamate);bis(nickel(2+));tetranitrate.
What is the SMILES notation for hexakis(ethyl N-aminocarbamate);bis(nickel(2+));tetranitrate?
The canonical SMILES for hexakis(ethyl N-aminocarbamate);bis(nickel(2+));tetranitrate is CCOC(=O)NN.CCOC(=O)NN.CCOC(=O)NN.CCOC(=O)NN.CCOC(=O)NN.CCOC(=O)NN.O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Ni+2].[Ni+2].
What is the InChIKey of hexakis(ethyl N-aminocarbamate);bis(nickel(2+));tetranitrate?
The InChIKey is KAEJOOUTUQJXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/6C3H8N2O2.4NO3.2Ni/c6*1-2-7-3(6)5-4;4*2-1(3)4;;/h6*2,4H2,1H3,(H,5,6);;;;;;/q;;;;;;4*-1;2*+2.
What are the key properties of hexakis(ethyl N-aminocarbamate);bis(nickel(2+));tetranitrate?
hexakis(ethyl N-aminocarbamate);bis(nickel(2+));tetranitrate has a molecular weight of 990.06 g/mol, XLogP of -3.32, 6 rotatable bonds, 12 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for hexakis(ethyl N-aminocarbamate);bis(nickel(2+));tetranitrate is sourced from PubChem (CID 139074128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).