cobalt(2+);bis(3-methanidyloctane);phenol;dihydrate

C24H48CoO3 — CID 161066599

IUPACcobalt(2+);bis(3-methanidyloctane);phenol;dihydrate
SMILESO.O.Oc1ccccc1.[CH2-]C(CC)CCCCC.[CH2-]C(CC)CCCCC.[Co+2]
InChIInChI=1S/2C9H19.C6H6O.Co.2H2O/c2*1-4-6-7-8-9(3)5-2;7-6-4-2-1-3-5-6;;;/h2*9H,3-8H2,1-2H3;1-5,7H;;2*1H2/q2*-1;;+2;;
InChIKeyGSAQRHXGWVCBPQ-UHFFFAOYSA-N
MW443.58 g/mol
LogP6.59
Rot. Bonds10

About cobalt(2+);bis(3-methanidyloctane);phenol;dihydrate

cobalt(2+);bis(3-methanidyloctane);phenol;dihydrate (PubChem CID 161066599) has the molecular formula C24H48CoO3 and a molecular weight of 443.58 g/mol. Its IUPAC name is cobalt(2+);bis(3-methanidyloctane);phenol;dihydrate.

Molecular Properties

Compound Namecobalt(2+);bis(3-methanidyloctane);phenol;dihydrate
PubChem CID161066599
Molecular FormulaC24H48CoO3
Molecular Weight443.58 g/mol
Exact Mass443.29
IUPAC Namecobalt(2+);bis(3-methanidyloctane);phenol;dihydrate
SMILESO.O.Oc1ccccc1.[CH2-]C(CC)CCCCC.[CH2-]C(CC)CCCCC.[Co+2]
InChIInChI=1S/2C9H19.C6H6O.Co.2H2O/c2*1-4-6-7-8-9(3)5-2;7-6-4-2-1-3-5-6;;;/h2*9H,3-8H2,1-2H3;1-5,7H;;2*1H2/q2*-1;;+2;;
InChIKeyGSAQRHXGWVCBPQ-UHFFFAOYSA-N
XLogP6.59
TPSA83.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.58
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

phenol;tetrabutylphosphanium
CID 20524943
dodecane;phenol
CID 157210063
hexane-1,1-diamine;phenol
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phenol;trihexyl(tetradecyl)phosphanium
CID 139300494
tetrakis(nonane);phenol;zirconium(4+)
CID 88632131
cobalt;3-methanidylheptane
CID 154097431
8,11-dimethyl-10-nonylnonadecane;ethane;9-methylicosane;phenol
CID 158745533
hexadecan-1-amine;phenol
CID 175347138
hexylphosphane;phenol
CID 174816842
dichlorotungsten;nonane;phenol
CID 150757460
3-methanidylheptane;zinc;hydrobromide
CID 90200578
butan-1-ol;phenol;titanium
CID 22238727

Frequently Asked Questions

What is the IUPAC name of cobalt(2+);bis(3-methanidyloctane);phenol;dihydrate?
The IUPAC name of cobalt(2+);bis(3-methanidyloctane);phenol;dihydrate (CID 161066599) is cobalt(2+);bis(3-methanidyloctane);phenol;dihydrate.
What is the SMILES notation for cobalt(2+);bis(3-methanidyloctane);phenol;dihydrate?
The canonical SMILES for cobalt(2+);bis(3-methanidyloctane);phenol;dihydrate is O.O.Oc1ccccc1.[CH2-]C(CC)CCCCC.[CH2-]C(CC)CCCCC.[Co+2].
What is the InChIKey of cobalt(2+);bis(3-methanidyloctane);phenol;dihydrate?
The InChIKey is GSAQRHXGWVCBPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H19.C6H6O.Co.2H2O/c2*1-4-6-7-8-9(3)5-2;7-6-4-2-1-3-5-6;;;/h2*9H,3-8H2,1-2H3;1-5,7H;;2*1H2/q2*-1;;+2;;.
What are the key properties of cobalt(2+);bis(3-methanidyloctane);phenol;dihydrate?
cobalt(2+);bis(3-methanidyloctane);phenol;dihydrate has a molecular weight of 443.58 g/mol, XLogP of 6.59, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cobalt(2+);bis(3-methanidyloctane);phenol;dihydrate is sourced from PubChem (CID 161066599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).