bis[1-(dimethylamino)-3-naphthalen-1-yl-1-phenylpropyl] oxalate

C44H44N2O4 — CID 57113152

IUPACbis[1-(dimethylamino)-3-naphthalen-1-yl-1-phenylpropyl] oxalate
SMILESCN(C)C(CCc1cccc2ccccc12)(OC(=O)C(=O)OC(CCc1cccc2ccccc12)(c1ccccc1)N(C)C)c1ccccc1
InChIInChI=1S/C44H44N2O4/c1-45(2)43(37-23-7-5-8-24-37,31-29-35-21-15-19-33-17-11-13-27-39(33)35)49-41(47)42(48)50-44(46(3)4,38-25-9-6-10-26-38)32-30-36-22-16-20-34-18-12-14-28-40(34)36/h5-28H,29-32H2,1-4H3
InChIKeyDPNDKPPJDHWUPP-UHFFFAOYSA-N
MW664.85 g/mol
LogP8.47
Rot. Bonds12

About bis[1-(dimethylamino)-3-naphthalen-1-yl-1-phenylpropyl] oxalate

bis[1-(dimethylamino)-3-naphthalen-1-yl-1-phenylpropyl] oxalate (PubChem CID 57113152) has the molecular formula C44H44N2O4 and a molecular weight of 664.85 g/mol. Its IUPAC name is bis[1-(dimethylamino)-3-naphthalen-1-yl-1-phenylpropyl] oxalate.

Molecular Properties

Compound Namebis[1-(dimethylamino)-3-naphthalen-1-yl-1-phenylpropyl] oxalate
PubChem CID57113152
Molecular FormulaC44H44N2O4
Molecular Weight664.85 g/mol
Exact Mass664.33
IUPAC Namebis[1-(dimethylamino)-3-naphthalen-1-yl-1-phenylpropyl] oxalate
SMILESCN(C)C(CCc1cccc2ccccc12)(OC(=O)C(=O)OC(CCc1cccc2ccccc12)(c1ccccc1)N(C)C)c1ccccc1
InChIInChI=1S/C44H44N2O4/c1-45(2)43(37-23-7-5-8-24-37,31-29-35-21-15-19-33-17-11-13-27-39(33)35)49-41(47)42(48)50-44(46(3)4,38-25-9-6-10-26-38)32-30-36-22-16-20-34-18-12-14-28-40(34)36/h5-28H,29-32H2,1-4H3
InChIKeyDPNDKPPJDHWUPP-UHFFFAOYSA-N
XLogP8.47
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.85
LogP ≤ 58.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[1-(dimethylamino)-3-naphthalen-1-yl-1-phenylpropyl] oxalate?
The IUPAC name of bis[1-(dimethylamino)-3-naphthalen-1-yl-1-phenylpropyl] oxalate (CID 57113152) is bis[1-(dimethylamino)-3-naphthalen-1-yl-1-phenylpropyl] oxalate.
What is the SMILES notation for bis[1-(dimethylamino)-3-naphthalen-1-yl-1-phenylpropyl] oxalate?
The canonical SMILES for bis[1-(dimethylamino)-3-naphthalen-1-yl-1-phenylpropyl] oxalate is CN(C)C(CCc1cccc2ccccc12)(OC(=O)C(=O)OC(CCc1cccc2ccccc12)(c1ccccc1)N(C)C)c1ccccc1.
What is the InChIKey of bis[1-(dimethylamino)-3-naphthalen-1-yl-1-phenylpropyl] oxalate?
The InChIKey is DPNDKPPJDHWUPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H44N2O4/c1-45(2)43(37-23-7-5-8-24-37,31-29-35-21-15-19-33-17-11-13-27-39(33)35)49-41(47)42(48)50-44(46(3)4,38-25-9-6-10-26-38)32-30-36-22-16-20-34-18-12-14-28-40(34)36/h5-28H,29-32H2,1-4H3.
What are the key properties of bis[1-(dimethylamino)-3-naphthalen-1-yl-1-phenylpropyl] oxalate?
bis[1-(dimethylamino)-3-naphthalen-1-yl-1-phenylpropyl] oxalate has a molecular weight of 664.85 g/mol, XLogP of 8.47, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1-(dimethylamino)-3-naphthalen-1-yl-1-phenylpropyl] oxalate is sourced from PubChem (CID 57113152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).