copper;bis(4-methylbenzoate);phenylmethanamine

C30H32CuN2O4 — CID 71473626

IUPACcopper;bis(4-methylbenzoate);phenylmethanamine
SMILESCc1ccc(C(=O)[O-])cc1.Cc1ccc(C(=O)[O-])cc1.NCc1ccccc1.NCc1ccccc1.[Cu+2]
InChIInChI=1S/2C8H8O2.2C7H9N.Cu/c2*1-6-2-4-7(5-3-6)8(9)10;2*8-6-7-4-2-1-3-5-7;/h2*2-5H,1H3,(H,9,10);2*1-5H,6,8H2;/q;;;;+2/p-2
InChIKeyKTRLGGLVOBZPCQ-UHFFFAOYSA-L
MW548.14 g/mol
LogP3.01
Rot. Bonds4

About copper;bis(4-methylbenzoate);phenylmethanamine

copper;bis(4-methylbenzoate);phenylmethanamine (PubChem CID 71473626) has the molecular formula C30H32CuN2O4 and a molecular weight of 548.14 g/mol. Its IUPAC name is copper;bis(4-methylbenzoate);phenylmethanamine.

Molecular Properties

Compound Namecopper;bis(4-methylbenzoate);phenylmethanamine
PubChem CID71473626
Molecular FormulaC30H32CuN2O4
Molecular Weight548.14 g/mol
Exact Mass547.17
IUPAC Namecopper;bis(4-methylbenzoate);phenylmethanamine
SMILESCc1ccc(C(=O)[O-])cc1.Cc1ccc(C(=O)[O-])cc1.NCc1ccccc1.NCc1ccccc1.[Cu+2]
InChIInChI=1S/2C8H8O2.2C7H9N.Cu/c2*1-6-2-4-7(5-3-6)8(9)10;2*8-6-7-4-2-1-3-5-7;/h2*2-5H,1H3,(H,9,10);2*1-5H,6,8H2;/q;;;;+2/p-2
InChIKeyKTRLGGLVOBZPCQ-UHFFFAOYSA-L
XLogP3.01
TPSA132.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.14
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-methylbenzoate;methyl(2-phenylethyl)azanium
CID 22726067
mercury(2+);bis(4-methylbenzoate)
CID 22604467
gadolinium(3+);tris(4-methylbenzoate)
CID 159199337
azanium 4-methylbenzoate
CID 67114247
tetrazinc;hexakis(4-methylbenzoate);oxygen(2-)
CID 139137478
1-phenylethanone;phenylmethanamine
CID 174700909
phenylmethanamine;titanium(2+)
CID 21287655
1-[4-(aminomethyl)phenyl]-2-(4-methylphenyl)ethanone;hydrochloride
CID 118703223
ethane;benzoate
CID 161103305
copper;zinc;tetrabenzoate
CID 174787917
ethane;benzoate
CID 90830280
phenylmethanamine
CID 19864074

Frequently Asked Questions

What is the IUPAC name of copper;bis(4-methylbenzoate);phenylmethanamine?
The IUPAC name of copper;bis(4-methylbenzoate);phenylmethanamine (CID 71473626) is copper;bis(4-methylbenzoate);phenylmethanamine.
What is the SMILES notation for copper;bis(4-methylbenzoate);phenylmethanamine?
The canonical SMILES for copper;bis(4-methylbenzoate);phenylmethanamine is Cc1ccc(C(=O)[O-])cc1.Cc1ccc(C(=O)[O-])cc1.NCc1ccccc1.NCc1ccccc1.[Cu+2].
What is the InChIKey of copper;bis(4-methylbenzoate);phenylmethanamine?
The InChIKey is KTRLGGLVOBZPCQ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C8H8O2.2C7H9N.Cu/c2*1-6-2-4-7(5-3-6)8(9)10;2*8-6-7-4-2-1-3-5-7;/h2*2-5H,1H3,(H,9,10);2*1-5H,6,8H2;/q;;;;+2/p-2.
What are the key properties of copper;bis(4-methylbenzoate);phenylmethanamine?
copper;bis(4-methylbenzoate);phenylmethanamine has a molecular weight of 548.14 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for copper;bis(4-methylbenzoate);phenylmethanamine is sourced from PubChem (CID 71473626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).