bis(cobalt(3+));hexan-1-imine;trisulfate

C6H13Co2NO12S3 — CID 86757216

IUPACbis(cobalt(3+));hexan-1-imine;trisulfate
SMILESO=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Co+3].[Co+3].[H]/N=C/CCCCC
InChIInChI=1S/C6H13N.2Co.3H2O4S/c1-2-3-4-5-6-7;;;3*1-5(2,3)4/h6-7H,2-5H2,1H3;;;3*(H2,1,2,3,4)/q;2*+3;;;/p-6/b7-6+;;;;;
InChIKeyADOBNHQMIJVGKZ-HEANBJSFSA-H
MW505.23 g/mol
LogP-1.80
Rot. Bonds4

About bis(cobalt(3+));hexan-1-imine;trisulfate

bis(cobalt(3+));hexan-1-imine;trisulfate (PubChem CID 86757216) has the molecular formula C6H13Co2NO12S3 and a molecular weight of 505.23 g/mol. Its IUPAC name is bis(cobalt(3+));hexan-1-imine;trisulfate.

Molecular Properties

Compound Namebis(cobalt(3+));hexan-1-imine;trisulfate
PubChem CID86757216
Molecular FormulaC6H13Co2NO12S3
Molecular Weight505.23 g/mol
Exact Mass504.83
IUPAC Namebis(cobalt(3+));hexan-1-imine;trisulfate
SMILESO=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Co+3].[Co+3].[H]/N=C/CCCCC
InChIInChI=1S/C6H13N.2Co.3H2O4S/c1-2-3-4-5-6-7;;;3*1-5(2,3)4/h6-7H,2-5H2,1H3;;;3*(H2,1,2,3,4)/q;2*+3;;;/p-6/b7-6+;;;;;
InChIKeyADOBNHQMIJVGKZ-HEANBJSFSA-H
XLogP-1.80
TPSA264.63 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.23
LogP ≤ 5-1.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

azane;hexan-1-imine
CID 158895938
hexan-1-imine;platinum;dihydrate
CID 175690790
hexan-1-imine;platinum(4+);dicarbonate
CID 175704271
dichlorocopper;hexan-1-imine
CID 175941191
disodium;bis(tetradecane);sulfate
CID 173098136
sodium;dodecane;sulfate
CID 23355954
hexylazanium;sulfate
CID 88757421
octylazanium;sulfate
CID 87714647
N-(3-iminopropyl)tetradecan-1-amine
CID 57007128
butylazanium;sulfate
CID 86618199
sodium oct-2-ene-1-sulfonate
CID 140570664
sodium (Z)-octadec-1-ene-1-sulfonate
CID 23695355

Frequently Asked Questions

What is the IUPAC name of bis(cobalt(3+));hexan-1-imine;trisulfate?
The IUPAC name of bis(cobalt(3+));hexan-1-imine;trisulfate (CID 86757216) is bis(cobalt(3+));hexan-1-imine;trisulfate.
What is the SMILES notation for bis(cobalt(3+));hexan-1-imine;trisulfate?
The canonical SMILES for bis(cobalt(3+));hexan-1-imine;trisulfate is O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Co+3].[Co+3].[H]/N=C/CCCCC.
What is the InChIKey of bis(cobalt(3+));hexan-1-imine;trisulfate?
The InChIKey is ADOBNHQMIJVGKZ-HEANBJSFSA-H. The full InChI is InChI=1S/C6H13N.2Co.3H2O4S/c1-2-3-4-5-6-7;;;3*1-5(2,3)4/h6-7H,2-5H2,1H3;;;3*(H2,1,2,3,4)/q;2*+3;;;/p-6/b7-6+;;;;;.
What are the key properties of bis(cobalt(3+));hexan-1-imine;trisulfate?
bis(cobalt(3+));hexan-1-imine;trisulfate has a molecular weight of 505.23 g/mol, XLogP of -1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cobalt(3+));hexan-1-imine;trisulfate is sourced from PubChem (CID 86757216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).