bis(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-id-8-ol);cobalt(3+);2H-quinolin-1-id-8-ol

C27H40CoN3O3 — CID 5242206

IUPACbis(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-id-8-ol);cobalt(3+);2H-quinolin-1-id-8-ol
SMILESOC1CCCC2CCC[N-]C12.OC1CCCC2CCC[N-]C12.Oc1cccc2c1[N-]CC=C2.[Co+3]
InChIInChI=1S/2C9H16NO.C9H8NO.Co/c3*11-8-5-1-3-7-4-2-6-10-9(7)8;/h2*7-9,11H,1-6H2;1-5,11H,6H2;/q3*-1;+3
InChIKeyOHCIQNJJTHBCKH-UHFFFAOYSA-N
MW513.57 g/mol
LogP5.79
Rot. Bonds

About bis(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-id-8-ol);cobalt(3+);2H-quinolin-1-id-8-ol

bis(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-id-8-ol);cobalt(3+);2H-quinolin-1-id-8-ol (PubChem CID 5242206) has the molecular formula C27H40CoN3O3 and a molecular weight of 513.57 g/mol. Its IUPAC name is bis(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-id-8-ol);cobalt(3+);2H-quinolin-1-id-8-ol.

Molecular Properties

Compound Namebis(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-id-8-ol);cobalt(3+);2H-quinolin-1-id-8-ol
PubChem CID5242206
Molecular FormulaC27H40CoN3O3
Molecular Weight513.57 g/mol
Exact Mass513.24
IUPAC Namebis(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-id-8-ol);cobalt(3+);2H-quinolin-1-id-8-ol
SMILESOC1CCCC2CCC[N-]C12.OC1CCCC2CCC[N-]C12.Oc1cccc2c1[N-]CC=C2.[Co+3]
InChIInChI=1S/2C9H16NO.C9H8NO.Co/c3*11-8-5-1-3-7-4-2-6-10-9(7)8;/h2*7-9,11H,1-6H2;1-5,11H,6H2;/q3*-1;+3
InChIKeyOHCIQNJJTHBCKH-UHFFFAOYSA-N
XLogP5.79
TPSA102.99 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.57
LogP ≤ 55.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of bis(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-id-8-ol);cobalt(3+);2H-quinolin-1-id-8-ol?
The IUPAC name of bis(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-id-8-ol);cobalt(3+);2H-quinolin-1-id-8-ol (CID 5242206) is bis(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-id-8-ol);cobalt(3+);2H-quinolin-1-id-8-ol.
What is the SMILES notation for bis(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-id-8-ol);cobalt(3+);2H-quinolin-1-id-8-ol?
The canonical SMILES for bis(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-id-8-ol);cobalt(3+);2H-quinolin-1-id-8-ol is OC1CCCC2CCC[N-]C12.OC1CCCC2CCC[N-]C12.Oc1cccc2c1[N-]CC=C2.[Co+3].
What is the InChIKey of bis(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-id-8-ol);cobalt(3+);2H-quinolin-1-id-8-ol?
The InChIKey is OHCIQNJJTHBCKH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H16NO.C9H8NO.Co/c3*11-8-5-1-3-7-4-2-6-10-9(7)8;/h2*7-9,11H,1-6H2;1-5,11H,6H2;/q3*-1;+3.
What are the key properties of bis(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-id-8-ol);cobalt(3+);2H-quinolin-1-id-8-ol?
bis(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-id-8-ol);cobalt(3+);2H-quinolin-1-id-8-ol has a molecular weight of 513.57 g/mol, XLogP of 5.79, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-id-8-ol);cobalt(3+);2H-quinolin-1-id-8-ol is sourced from PubChem (CID 5242206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).