bis[1-(dimethylamino)-1-(3-methylphenyl)-3-naphthalen-1-ylpropyl] oxalate

C46H48N2O4 — CID 57019242

IUPACbis[1-(dimethylamino)-1-(3-methylphenyl)-3-naphthalen-1-ylpropyl] oxalate
SMILESCc1cccc(C(CCc2cccc3ccccc23)(OC(=O)C(=O)OC(CCc2cccc3ccccc23)(c2cccc(C)c2)N(C)C)N(C)C)c1
InChIInChI=1S/C46H48N2O4/c1-33-15-11-23-39(31-33)45(47(3)4,29-27-37-21-13-19-35-17-7-9-25-41(35)37)51-43(49)44(50)52-46(48(5)6,40-24-12-16-34(2)32-40)30-28-38-22-14-20-36-18-8-10-26-42(36)38/h7-26,31-32H,27-30H2,1-6H3
InChIKeyZUWRSJJCSAJIGY-UHFFFAOYSA-N
MW692.90 g/mol
LogP9.09
Rot. Bonds12

About bis[1-(dimethylamino)-1-(3-methylphenyl)-3-naphthalen-1-ylpropyl] oxalate

bis[1-(dimethylamino)-1-(3-methylphenyl)-3-naphthalen-1-ylpropyl] oxalate (PubChem CID 57019242) has the molecular formula C46H48N2O4 and a molecular weight of 692.90 g/mol. Its IUPAC name is bis[1-(dimethylamino)-1-(3-methylphenyl)-3-naphthalen-1-ylpropyl] oxalate.

Molecular Properties

Compound Namebis[1-(dimethylamino)-1-(3-methylphenyl)-3-naphthalen-1-ylpropyl] oxalate
PubChem CID57019242
Molecular FormulaC46H48N2O4
Molecular Weight692.90 g/mol
Exact Mass692.36
IUPAC Namebis[1-(dimethylamino)-1-(3-methylphenyl)-3-naphthalen-1-ylpropyl] oxalate
SMILESCc1cccc(C(CCc2cccc3ccccc23)(OC(=O)C(=O)OC(CCc2cccc3ccccc23)(c2cccc(C)c2)N(C)C)N(C)C)c1
InChIInChI=1S/C46H48N2O4/c1-33-15-11-23-39(31-33)45(47(3)4,29-27-37-21-13-19-35-17-7-9-25-41(35)37)51-43(49)44(50)52-46(48(5)6,40-24-12-16-34(2)32-40)30-28-38-22-14-20-36-18-8-10-26-42(36)38/h7-26,31-32H,27-30H2,1-6H3
InChIKeyZUWRSJJCSAJIGY-UHFFFAOYSA-N
XLogP9.09
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.90
LogP ≤ 59.09
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)-1-(3-methylphenyl)-3-naphthalen-1-ylpropyl] oxalate?
The IUPAC name of bis[1-(dimethylamino)-1-(3-methylphenyl)-3-naphthalen-1-ylpropyl] oxalate (CID 57019242) is bis[1-(dimethylamino)-1-(3-methylphenyl)-3-naphthalen-1-ylpropyl] oxalate.
What is the SMILES notation for bis[1-(dimethylamino)-1-(3-methylphenyl)-3-naphthalen-1-ylpropyl] oxalate?
The canonical SMILES for bis[1-(dimethylamino)-1-(3-methylphenyl)-3-naphthalen-1-ylpropyl] oxalate is Cc1cccc(C(CCc2cccc3ccccc23)(OC(=O)C(=O)OC(CCc2cccc3ccccc23)(c2cccc(C)c2)N(C)C)N(C)C)c1.
What is the InChIKey of bis[1-(dimethylamino)-1-(3-methylphenyl)-3-naphthalen-1-ylpropyl] oxalate?
The InChIKey is ZUWRSJJCSAJIGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H48N2O4/c1-33-15-11-23-39(31-33)45(47(3)4,29-27-37-21-13-19-35-17-7-9-25-41(35)37)51-43(49)44(50)52-46(48(5)6,40-24-12-16-34(2)32-40)30-28-38-22-14-20-36-18-8-10-26-42(36)38/h7-26,31-32H,27-30H2,1-6H3.
What are the key properties of bis[1-(dimethylamino)-1-(3-methylphenyl)-3-naphthalen-1-ylpropyl] oxalate?
bis[1-(dimethylamino)-1-(3-methylphenyl)-3-naphthalen-1-ylpropyl] oxalate has a molecular weight of 692.90 g/mol, XLogP of 9.09, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1-(dimethylamino)-1-(3-methylphenyl)-3-naphthalen-1-ylpropyl] oxalate is sourced from PubChem (CID 57019242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).