cobalt(2+);bis(N-(3-hydroxyiminobutan-2-ylidene)hydroxylamine);methyl propanoate;piperidin-1-ide

C17H33CoN5O6 — CID 54720908

IUPACcobalt(2+);bis(N-(3-hydroxyiminobutan-2-ylidene)hydroxylamine);methyl propanoate;piperidin-1-ide
SMILESC1CC[N-]CC1.CC(=NO)C(C)=NO.CC(=NO)C(C)=NO.C[CH-]C(=O)OC.[Co+2]
InChIInChI=1S/C5H10N.2C4H8N2O2.C4H7O2.Co/c1-2-4-6-5-3-1;2*1-3(5-7)4(2)6-8;1-3-4(5)6-2;/h1-5H2;2*7-8H,1-2H3;3H,1-2H3;/q-1;;;-1;+2
InChIKeySDDDNOHHVIUSLF-UHFFFAOYSA-N
MW462.41 g/mol
LogP3.30
Rot. Bonds3

About cobalt(2+);bis(N-(3-hydroxyiminobutan-2-ylidene)hydroxylamine);methyl propanoate;piperidin-1-ide

cobalt(2+);bis(N-(3-hydroxyiminobutan-2-ylidene)hydroxylamine);methyl propanoate;piperidin-1-ide (PubChem CID 54720908) has the molecular formula C17H33CoN5O6 and a molecular weight of 462.41 g/mol. Its IUPAC name is cobalt(2+);bis(N-(3-hydroxyiminobutan-2-ylidene)hydroxylamine);methyl propanoate;piperidin-1-ide.

Molecular Properties

Compound Namecobalt(2+);bis(N-(3-hydroxyiminobutan-2-ylidene)hydroxylamine);methyl propanoate;piperidin-1-ide
PubChem CID54720908
Molecular FormulaC17H33CoN5O6
Molecular Weight462.41 g/mol
Exact Mass462.18
IUPAC Namecobalt(2+);bis(N-(3-hydroxyiminobutan-2-ylidene)hydroxylamine);methyl propanoate;piperidin-1-ide
SMILESC1CC[N-]CC1.CC(=NO)C(C)=NO.CC(=NO)C(C)=NO.C[CH-]C(=O)OC.[Co+2]
InChIInChI=1S/C5H10N.2C4H8N2O2.C4H7O2.Co/c1-2-4-6-5-3-1;2*1-3(5-7)4(2)6-8;1-3-4(5)6-2;/h1-5H2;2*7-8H,1-2H3;3H,1-2H3;/q-1;;;-1;+2
InChIKeySDDDNOHHVIUSLF-UHFFFAOYSA-N
XLogP3.30
TPSA170.76 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.41
LogP ≤ 53.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

cobalt(2+);ethane;bis((NE)-N-[(3E)-3-hydroxyiminobutan-2-ylidene]hydroxylamine);piperidin-1-ide
CID 138395283
cobalt(2+);hydrogen sulfite;bis((NE)-N-[(3E)-3-hydroxyiminobutan-2-ylidene]hydroxylamine);piperidin-1-ide
CID 138395288
acetic acid;copper(1+);piperidin-1-ide
CID 164670473
tetrakis(cyclohexane);methyl acetate
CID 159246653
methyl N-[(E)-[(3Z)-3-hydroxyiminobutan-2-ylidene]amino]carbamate
CID 136643574
lithium azanidacycloheptane
CID 11105324
iron(3+);piperidin-1-ide
CID 150983339
molybdenum(2+);piperidin-1-ide;pyrrolidin-1-ide
CID 151025303
azanidacycloheptane;tungsten
CID 156681038
carbamic acid;(NE)-N-[(3E)-3-hydroxyiminobutan-2-ylidene]hydroxylamine
CID 175173271
2-hydroxyimino-1-piperidin-1-ylpropan-1-one
CID 71404866
(NE)-N-[(3E)-3-methoxyiminobutan-2-ylidene]hydroxylamine
CID 135548751

Frequently Asked Questions

What is the IUPAC name of cobalt(2+);bis(N-(3-hydroxyiminobutan-2-ylidene)hydroxylamine);methyl propanoate;piperidin-1-ide?
The IUPAC name of cobalt(2+);bis(N-(3-hydroxyiminobutan-2-ylidene)hydroxylamine);methyl propanoate;piperidin-1-ide (CID 54720908) is cobalt(2+);bis(N-(3-hydroxyiminobutan-2-ylidene)hydroxylamine);methyl propanoate;piperidin-1-ide.
What is the SMILES notation for cobalt(2+);bis(N-(3-hydroxyiminobutan-2-ylidene)hydroxylamine);methyl propanoate;piperidin-1-ide?
The canonical SMILES for cobalt(2+);bis(N-(3-hydroxyiminobutan-2-ylidene)hydroxylamine);methyl propanoate;piperidin-1-ide is C1CC[N-]CC1.CC(=NO)C(C)=NO.CC(=NO)C(C)=NO.C[CH-]C(=O)OC.[Co+2].
What is the InChIKey of cobalt(2+);bis(N-(3-hydroxyiminobutan-2-ylidene)hydroxylamine);methyl propanoate;piperidin-1-ide?
The InChIKey is SDDDNOHHVIUSLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N.2C4H8N2O2.C4H7O2.Co/c1-2-4-6-5-3-1;2*1-3(5-7)4(2)6-8;1-3-4(5)6-2;/h1-5H2;2*7-8H,1-2H3;3H,1-2H3;/q-1;;;-1;+2.
What are the key properties of cobalt(2+);bis(N-(3-hydroxyiminobutan-2-ylidene)hydroxylamine);methyl propanoate;piperidin-1-ide?
cobalt(2+);bis(N-(3-hydroxyiminobutan-2-ylidene)hydroxylamine);methyl propanoate;piperidin-1-ide has a molecular weight of 462.41 g/mol, XLogP of 3.30, 3 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for cobalt(2+);bis(N-(3-hydroxyiminobutan-2-ylidene)hydroxylamine);methyl propanoate;piperidin-1-ide is sourced from PubChem (CID 54720908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).