calcium;(E)-cyclohexyl-oxido-oxidoiminoazanium;(Z)-cyclohexyl-oxido-oxidoiminoazanium

C12H22CaN4O4 — CID 137095478

IUPACcalcium;(E)-cyclohexyl-oxido-oxidoiminoazanium;(Z)-cyclohexyl-oxido-oxidoiminoazanium
SMILES[Ca+2].[O-]/N=[N+](/[O-])C1CCCCC1.[O-]/N=[N+](\[O-])C1CCCCC1
InChIInChI=1S/2C6H12N2O2.Ca/c2*9-7-8(10)6-4-2-1-3-5-6;/h2*6,9H,1-5H2;/q;;+2/p-2/b8-7+;8-7-;
InChIKeyHGWNRKVKYUUVRF-OLHSYEKISA-L
MW326.41 g/mol
LogP3.18
Rot. Bonds2

About calcium;(E)-cyclohexyl-oxido-oxidoiminoazanium;(Z)-cyclohexyl-oxido-oxidoiminoazanium

calcium;(E)-cyclohexyl-oxido-oxidoiminoazanium;(Z)-cyclohexyl-oxido-oxidoiminoazanium (PubChem CID 137095478) has the molecular formula C12H22CaN4O4 and a molecular weight of 326.41 g/mol. Its IUPAC name is calcium;(E)-cyclohexyl-oxido-oxidoiminoazanium;(Z)-cyclohexyl-oxido-oxidoiminoazanium.

Molecular Properties

Compound Namecalcium;(E)-cyclohexyl-oxido-oxidoiminoazanium;(Z)-cyclohexyl-oxido-oxidoiminoazanium
PubChem CID137095478
Molecular FormulaC12H22CaN4O4
Molecular Weight326.41 g/mol
Exact Mass326.13
IUPAC Namecalcium;(E)-cyclohexyl-oxido-oxidoiminoazanium;(Z)-cyclohexyl-oxido-oxidoiminoazanium
SMILES[Ca+2].[O-]/N=[N+](/[O-])C1CCCCC1.[O-]/N=[N+](\[O-])C1CCCCC1
InChIInChI=1S/2C6H12N2O2.Ca/c2*9-7-8(10)6-4-2-1-3-5-6;/h2*6,9H,1-5H2;/q;;+2/p-2/b8-7+;8-7-;
InChIKeyHGWNRKVKYUUVRF-OLHSYEKISA-L
XLogP3.18
TPSA122.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.41
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

aluminum tris((Z)-cyclohexyl-oxido-oxidoiminoazanium)
CID 137290047
N-cycloheptylmethanimine oxide
CID 163654049
di(cyclooctyl)azaniumylideneazanide
CID 18361652
1-cyano-N-cyclohexylmethanimine oxide
CID 129104515
1-fluoro-3-nitrocyclododecane
CID 67108206
(4aR)-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene
CID 58427678
cyclohexylcycloheptane
CID 524589
cyclononylcycloicosane
CID 123187062
(E)-N-cyclohexylbut-2-en-1-imine oxide
CID 91998766
dicyclohexyldiazene;nitric acid
CID 19801404
azane;cyclohexylcyclohexane
CID 66583255
1,2,3,3a,4,5,6,7,8,9,10,10a-dodecahydrocyclopenta[9]annulene
CID 58552309

Frequently Asked Questions

What is the IUPAC name of calcium;(E)-cyclohexyl-oxido-oxidoiminoazanium;(Z)-cyclohexyl-oxido-oxidoiminoazanium?
The IUPAC name of calcium;(E)-cyclohexyl-oxido-oxidoiminoazanium;(Z)-cyclohexyl-oxido-oxidoiminoazanium (CID 137095478) is calcium;(E)-cyclohexyl-oxido-oxidoiminoazanium;(Z)-cyclohexyl-oxido-oxidoiminoazanium.
What is the SMILES notation for calcium;(E)-cyclohexyl-oxido-oxidoiminoazanium;(Z)-cyclohexyl-oxido-oxidoiminoazanium?
The canonical SMILES for calcium;(E)-cyclohexyl-oxido-oxidoiminoazanium;(Z)-cyclohexyl-oxido-oxidoiminoazanium is [Ca+2].[O-]/N=[N+](/[O-])C1CCCCC1.[O-]/N=[N+](\[O-])C1CCCCC1.
What is the InChIKey of calcium;(E)-cyclohexyl-oxido-oxidoiminoazanium;(Z)-cyclohexyl-oxido-oxidoiminoazanium?
The InChIKey is HGWNRKVKYUUVRF-OLHSYEKISA-L. The full InChI is InChI=1S/2C6H12N2O2.Ca/c2*9-7-8(10)6-4-2-1-3-5-6;/h2*6,9H,1-5H2;/q;;+2/p-2/b8-7+;8-7-;.
What are the key properties of calcium;(E)-cyclohexyl-oxido-oxidoiminoazanium;(Z)-cyclohexyl-oxido-oxidoiminoazanium?
calcium;(E)-cyclohexyl-oxido-oxidoiminoazanium;(Z)-cyclohexyl-oxido-oxidoiminoazanium has a molecular weight of 326.41 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;(E)-cyclohexyl-oxido-oxidoiminoazanium;(Z)-cyclohexyl-oxido-oxidoiminoazanium is sourced from PubChem (CID 137095478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).