1-N,4-N-bis(phenylmethoxy)cyclohexane-1,4-diimine;5,5-dimethyl-1-N,3-N-bis(phenylmethoxy)cyclohexane-1,3-diimine

C42H48N4O4 — CID 89297713

IUPAC1-N,4-N-bis(phenylmethoxy)cyclohexane-1,4-diimine;5,5-dimethyl-1-N,3-N-bis(phenylmethoxy)cyclohexane-1,3-diimine
SMILESCC1(C)C/C(=N/OCc2ccccc2)C/C(=N/OCc2ccccc2)C1.c1ccc(CON=C2CCC(=NOCc3ccccc3)CC2)cc1
InChIInChI=1S/C22H26N2O2.C20H22N2O2/c1-22(2)14-20(23-25-16-18-9-5-3-6-10-18)13-21(15-22)24-26-17-19-11-7-4-8-12-19;1-3-7-17(8-4-1)15-23-21-19-11-13-20(14-12-19)22-24-16-18-9-5-2-6-10-18/h3-12H,13-17H2,1-2H3;1-10H,11-16H2/b23-20-,24-21+;21-19-,22-20+
InChIKeyPGASYAMGDWEBII-HMBQEPLTSA-N
MW672.87 g/mol
LogP10.05
Rot. Bonds12

About 1-N,4-N-bis(phenylmethoxy)cyclohexane-1,4-diimine;5,5-dimethyl-1-N,3-N-bis(phenylmethoxy)cyclohexane-1,3-diimine

1-N,4-N-bis(phenylmethoxy)cyclohexane-1,4-diimine;5,5-dimethyl-1-N,3-N-bis(phenylmethoxy)cyclohexane-1,3-diimine (PubChem CID 89297713) has the molecular formula C42H48N4O4 and a molecular weight of 672.87 g/mol. Its IUPAC name is 1-N,4-N-bis(phenylmethoxy)cyclohexane-1,4-diimine;5,5-dimethyl-1-N,3-N-bis(phenylmethoxy)cyclohexane-1,3-diimine.

Molecular Properties

Compound Name1-N,4-N-bis(phenylmethoxy)cyclohexane-1,4-diimine;5,5-dimethyl-1-N,3-N-bis(phenylmethoxy)cyclohexane-1,3-diimine
PubChem CID89297713
Molecular FormulaC42H48N4O4
Molecular Weight672.87 g/mol
Exact Mass672.37
IUPAC Name1-N,4-N-bis(phenylmethoxy)cyclohexane-1,4-diimine;5,5-dimethyl-1-N,3-N-bis(phenylmethoxy)cyclohexane-1,3-diimine
SMILESCC1(C)C/C(=N/OCc2ccccc2)C/C(=N/OCc2ccccc2)C1.c1ccc(CON=C2CCC(=NOCc3ccccc3)CC2)cc1
InChIInChI=1S/C22H26N2O2.C20H22N2O2/c1-22(2)14-20(23-25-16-18-9-5-3-6-10-18)13-21(15-22)24-26-17-19-11-7-4-8-12-19;1-3-7-17(8-4-1)15-23-21-19-11-13-20(14-12-19)22-24-16-18-9-5-2-6-10-18/h3-12H,13-17H2,1-2H3;1-10H,11-16H2/b23-20-,24-21+;21-19-,22-20+
InChIKeyPGASYAMGDWEBII-HMBQEPLTSA-N
XLogP10.05
TPSA86.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.87
LogP ≤ 510.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis(phenylmethoxy)cyclohexane-1,4-diimine;5,5-dimethyl-1-N,3-N-bis(phenylmethoxy)cyclohexane-1,3-diimine?
The IUPAC name of 1-N,4-N-bis(phenylmethoxy)cyclohexane-1,4-diimine;5,5-dimethyl-1-N,3-N-bis(phenylmethoxy)cyclohexane-1,3-diimine (CID 89297713) is 1-N,4-N-bis(phenylmethoxy)cyclohexane-1,4-diimine;5,5-dimethyl-1-N,3-N-bis(phenylmethoxy)cyclohexane-1,3-diimine.
What is the SMILES notation for 1-N,4-N-bis(phenylmethoxy)cyclohexane-1,4-diimine;5,5-dimethyl-1-N,3-N-bis(phenylmethoxy)cyclohexane-1,3-diimine?
The canonical SMILES for 1-N,4-N-bis(phenylmethoxy)cyclohexane-1,4-diimine;5,5-dimethyl-1-N,3-N-bis(phenylmethoxy)cyclohexane-1,3-diimine is CC1(C)C/C(=N/OCc2ccccc2)C/C(=N/OCc2ccccc2)C1.c1ccc(CON=C2CCC(=NOCc3ccccc3)CC2)cc1.
What is the InChIKey of 1-N,4-N-bis(phenylmethoxy)cyclohexane-1,4-diimine;5,5-dimethyl-1-N,3-N-bis(phenylmethoxy)cyclohexane-1,3-diimine?
The InChIKey is PGASYAMGDWEBII-HMBQEPLTSA-N. The full InChI is InChI=1S/C22H26N2O2.C20H22N2O2/c1-22(2)14-20(23-25-16-18-9-5-3-6-10-18)13-21(15-22)24-26-17-19-11-7-4-8-12-19;1-3-7-17(8-4-1)15-23-21-19-11-13-20(14-12-19)22-24-16-18-9-5-2-6-10-18/h3-12H,13-17H2,1-2H3;1-10H,11-16H2/b23-20-,24-21+;21-19-,22-20+.
What are the key properties of 1-N,4-N-bis(phenylmethoxy)cyclohexane-1,4-diimine;5,5-dimethyl-1-N,3-N-bis(phenylmethoxy)cyclohexane-1,3-diimine?
1-N,4-N-bis(phenylmethoxy)cyclohexane-1,4-diimine;5,5-dimethyl-1-N,3-N-bis(phenylmethoxy)cyclohexane-1,3-diimine has a molecular weight of 672.87 g/mol, XLogP of 10.05, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-bis(phenylmethoxy)cyclohexane-1,4-diimine;5,5-dimethyl-1-N,3-N-bis(phenylmethoxy)cyclohexane-1,3-diimine is sourced from PubChem (CID 89297713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).