cobalt;3-[1-[6-[N-(3-diphenylphosphaniumylpropyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]propyl-diphenylphosphanium;propane;hydrochloride

C42H52ClCoN3P2+2 — CID 158410528

IUPACcobalt;3-[1-[6-[N-(3-diphenylphosphaniumylpropyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]propyl-diphenylphosphanium;propane;hydrochloride
SMILESC/C(=N\CCC[PH+](c1ccccc1)c1ccccc1)c1cccc(/C(C)=N/CCC[PH+](c2ccccc2)c2ccccc2)n1.CCC.Cl.[Co]
InChIInChI=1S/C39H41N3P2.C3H8.ClH.Co/c1-32(40-28-16-30-43(34-18-7-3-8-19-34)35-20-9-4-10-21-35)38-26-15-27-39(42-38)33(2)41-29-17-31-44(36-22-11-5-12-23-36)37-24-13-6-14-25-37;1-3-2;;/h3-15,18-27H,16-17,28-31H2,1-2H3;3H2,1-2H3;1H;/p+2/b40-32+,41-33+;;;
InChIKeyGFFXYAOPPFLMEU-IUUXVKSRSA-P
MW755.23 g/mol
LogP9.05
Rot. Bonds14

About cobalt;3-[1-[6-[N-(3-diphenylphosphaniumylpropyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]propyl-diphenylphosphanium;propane;hydrochloride

cobalt;3-[1-[6-[N-(3-diphenylphosphaniumylpropyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]propyl-diphenylphosphanium;propane;hydrochloride (PubChem CID 158410528) has the molecular formula C42H52ClCoN3P2+2 and a molecular weight of 755.23 g/mol. Its IUPAC name is cobalt;3-[1-[6-[N-(3-diphenylphosphaniumylpropyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]propyl-diphenylphosphanium;propane;hydrochloride.

Molecular Properties

Compound Namecobalt;3-[1-[6-[N-(3-diphenylphosphaniumylpropyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]propyl-diphenylphosphanium;propane;hydrochloride
PubChem CID158410528
Molecular FormulaC42H52ClCoN3P2+2
Molecular Weight755.23 g/mol
Exact Mass754.26
IUPAC Namecobalt;3-[1-[6-[N-(3-diphenylphosphaniumylpropyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]propyl-diphenylphosphanium;propane;hydrochloride
SMILESC/C(=N\CCC[PH+](c1ccccc1)c1ccccc1)c1cccc(/C(C)=N/CCC[PH+](c2ccccc2)c2ccccc2)n1.CCC.Cl.[Co]
InChIInChI=1S/C39H41N3P2.C3H8.ClH.Co/c1-32(40-28-16-30-43(34-18-7-3-8-19-34)35-20-9-4-10-21-35)38-26-15-27-39(42-38)33(2)41-29-17-31-44(36-22-11-5-12-23-36)37-24-13-6-14-25-37;1-3-2;;/h3-15,18-27H,16-17,28-31H2,1-2H3;3H2,1-2H3;1H;/p+2/b40-32+,41-33+;;;
InChIKeyGFFXYAOPPFLMEU-IUUXVKSRSA-P
XLogP9.05
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.23
LogP ≤ 59.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cobalt;3-[1-[6-[N-(3-diphenylphosphaniumylpropyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]propyl-diphenylphosphanium;propane;hydrochloride?
The IUPAC name of cobalt;3-[1-[6-[N-(3-diphenylphosphaniumylpropyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]propyl-diphenylphosphanium;propane;hydrochloride (CID 158410528) is cobalt;3-[1-[6-[N-(3-diphenylphosphaniumylpropyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]propyl-diphenylphosphanium;propane;hydrochloride.
What is the SMILES notation for cobalt;3-[1-[6-[N-(3-diphenylphosphaniumylpropyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]propyl-diphenylphosphanium;propane;hydrochloride?
The canonical SMILES for cobalt;3-[1-[6-[N-(3-diphenylphosphaniumylpropyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]propyl-diphenylphosphanium;propane;hydrochloride is C/C(=N\CCC[PH+](c1ccccc1)c1ccccc1)c1cccc(/C(C)=N/CCC[PH+](c2ccccc2)c2ccccc2)n1.CCC.Cl.[Co].
What is the InChIKey of cobalt;3-[1-[6-[N-(3-diphenylphosphaniumylpropyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]propyl-diphenylphosphanium;propane;hydrochloride?
The InChIKey is GFFXYAOPPFLMEU-IUUXVKSRSA-P. The full InChI is InChI=1S/C39H41N3P2.C3H8.ClH.Co/c1-32(40-28-16-30-43(34-18-7-3-8-19-34)35-20-9-4-10-21-35)38-26-15-27-39(42-38)33(2)41-29-17-31-44(36-22-11-5-12-23-36)37-24-13-6-14-25-37;1-3-2;;/h3-15,18-27H,16-17,28-31H2,1-2H3;3H2,1-2H3;1H;/p+2/b40-32+,41-33+;;;.
What are the key properties of cobalt;3-[1-[6-[N-(3-diphenylphosphaniumylpropyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]propyl-diphenylphosphanium;propane;hydrochloride?
cobalt;3-[1-[6-[N-(3-diphenylphosphaniumylpropyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]propyl-diphenylphosphanium;propane;hydrochloride has a molecular weight of 755.23 g/mol, XLogP of 9.05, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cobalt;3-[1-[6-[N-(3-diphenylphosphaniumylpropyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]propyl-diphenylphosphanium;propane;hydrochloride is sourced from PubChem (CID 158410528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).