dicopper;5-[[4,7-di(propan-2-yl)-1,4,7-triazonan-1-yl]methyl]-2-formyl-3-methylphenolate;trichloride

C21H34Cl3Cu2N3O2 — CID 71721982

IUPACdicopper;5-[[4,7-di(propan-2-yl)-1,4,7-triazonan-1-yl]methyl]-2-formyl-3-methylphenolate;trichloride
SMILESCc1cc(CN2CCN(C(C)C)CCN(C(C)C)CC2)cc([O-])c1C=O.[Cl-].[Cl-].[Cl-].[Cu+2].[Cu+2]
InChIInChI=1S/C21H35N3O2.3ClH.2Cu/c1-16(2)23-8-6-22(7-9-24(11-10-23)17(3)4)14-19-12-18(5)20(15-25)21(26)13-19;;;;;/h12-13,15-17,26H,6-11,14H2,1-5H3;3*1H;;/q;;;;2*+2/p-4
InChIKeyFTYKKFXKZNNJLJ-UHFFFAOYSA-J
MW593.97 g/mol
LogP-6.88
Rot. Bonds5

About dicopper;5-[[4,7-di(propan-2-yl)-1,4,7-triazonan-1-yl]methyl]-2-formyl-3-methylphenolate;trichloride

dicopper;5-[[4,7-di(propan-2-yl)-1,4,7-triazonan-1-yl]methyl]-2-formyl-3-methylphenolate;trichloride (PubChem CID 71721982) has the molecular formula C21H34Cl3Cu2N3O2 and a molecular weight of 593.97 g/mol. Its IUPAC name is dicopper;5-[[4,7-di(propan-2-yl)-1,4,7-triazonan-1-yl]methyl]-2-formyl-3-methylphenolate;trichloride.

Molecular Properties

Compound Namedicopper;5-[[4,7-di(propan-2-yl)-1,4,7-triazonan-1-yl]methyl]-2-formyl-3-methylphenolate;trichloride
PubChem CID71721982
Molecular FormulaC21H34Cl3Cu2N3O2
Molecular Weight593.97 g/mol
Exact Mass591.03
IUPAC Namedicopper;5-[[4,7-di(propan-2-yl)-1,4,7-triazonan-1-yl]methyl]-2-formyl-3-methylphenolate;trichloride
SMILESCc1cc(CN2CCN(C(C)C)CCN(C(C)C)CC2)cc([O-])c1C=O.[Cl-].[Cl-].[Cl-].[Cu+2].[Cu+2]
InChIInChI=1S/C21H35N3O2.3ClH.2Cu/c1-16(2)23-8-6-22(7-9-24(11-10-23)17(3)4)14-19-12-18(5)20(15-25)21(26)13-19;;;;;/h12-13,15-17,26H,6-11,14H2,1-5H3;3*1H;;/q;;;;2*+2/p-4
InChIKeyFTYKKFXKZNNJLJ-UHFFFAOYSA-J
XLogP-6.88
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.97
LogP ≤ 5-6.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dicopper;5-[[4,7-di(propan-2-yl)-1,4,7-triazonan-1-yl]methyl]-2-formyl-3-methylphenolate;trichloride?
The IUPAC name of dicopper;5-[[4,7-di(propan-2-yl)-1,4,7-triazonan-1-yl]methyl]-2-formyl-3-methylphenolate;trichloride (CID 71721982) is dicopper;5-[[4,7-di(propan-2-yl)-1,4,7-triazonan-1-yl]methyl]-2-formyl-3-methylphenolate;trichloride.
What is the SMILES notation for dicopper;5-[[4,7-di(propan-2-yl)-1,4,7-triazonan-1-yl]methyl]-2-formyl-3-methylphenolate;trichloride?
The canonical SMILES for dicopper;5-[[4,7-di(propan-2-yl)-1,4,7-triazonan-1-yl]methyl]-2-formyl-3-methylphenolate;trichloride is Cc1cc(CN2CCN(C(C)C)CCN(C(C)C)CC2)cc([O-])c1C=O.[Cl-].[Cl-].[Cl-].[Cu+2].[Cu+2].
What is the InChIKey of dicopper;5-[[4,7-di(propan-2-yl)-1,4,7-triazonan-1-yl]methyl]-2-formyl-3-methylphenolate;trichloride?
The InChIKey is FTYKKFXKZNNJLJ-UHFFFAOYSA-J. The full InChI is InChI=1S/C21H35N3O2.3ClH.2Cu/c1-16(2)23-8-6-22(7-9-24(11-10-23)17(3)4)14-19-12-18(5)20(15-25)21(26)13-19;;;;;/h12-13,15-17,26H,6-11,14H2,1-5H3;3*1H;;/q;;;;2*+2/p-4.
What are the key properties of dicopper;5-[[4,7-di(propan-2-yl)-1,4,7-triazonan-1-yl]methyl]-2-formyl-3-methylphenolate;trichloride?
dicopper;5-[[4,7-di(propan-2-yl)-1,4,7-triazonan-1-yl]methyl]-2-formyl-3-methylphenolate;trichloride has a molecular weight of 593.97 g/mol, XLogP of -6.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;5-[[4,7-di(propan-2-yl)-1,4,7-triazonan-1-yl]methyl]-2-formyl-3-methylphenolate;trichloride is sourced from PubChem (CID 71721982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).