bis[1-(dimethylamino)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl] oxalate

C40H40N2O6S2 — CID 57068672

IUPACbis[1-(dimethylamino)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl] oxalate
SMILESCN(C)C(CC(Oc1cccc2ccccc12)c1cccs1)OC(=O)C(=O)OC(CC(Oc1cccc2ccccc12)c1cccs1)N(C)C
InChIInChI=1S/C40H40N2O6S2/c1-41(2)37(25-33(35-21-11-23-49-35)45-31-19-9-15-27-13-5-7-17-29(27)31)47-39(43)40(44)48-38(42(3)4)26-34(36-22-12-24-50-36)46-32-20-10-16-28-14-6-8-18-30(28)32/h5-24,33-34,37-38H,25-26H2,1-4H3
InChIKeyCBHASISLLBGDSB-UHFFFAOYSA-N
MW708.90 g/mol
LogP8.70
Rot. Bonds14

About bis[1-(dimethylamino)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl] oxalate

bis[1-(dimethylamino)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl] oxalate (PubChem CID 57068672) has the molecular formula C40H40N2O6S2 and a molecular weight of 708.90 g/mol. Its IUPAC name is bis[1-(dimethylamino)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl] oxalate.

Molecular Properties

Compound Namebis[1-(dimethylamino)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl] oxalate
PubChem CID57068672
Molecular FormulaC40H40N2O6S2
Molecular Weight708.90 g/mol
Exact Mass708.23
IUPAC Namebis[1-(dimethylamino)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl] oxalate
SMILESCN(C)C(CC(Oc1cccc2ccccc12)c1cccs1)OC(=O)C(=O)OC(CC(Oc1cccc2ccccc12)c1cccs1)N(C)C
InChIInChI=1S/C40H40N2O6S2/c1-41(2)37(25-33(35-21-11-23-49-35)45-31-19-9-15-27-13-5-7-17-29(27)31)47-39(43)40(44)48-38(42(3)4)26-34(36-22-12-24-50-36)46-32-20-10-16-28-14-6-8-18-30(28)32/h5-24,33-34,37-38H,25-26H2,1-4H3
InChIKeyCBHASISLLBGDSB-UHFFFAOYSA-N
XLogP8.70
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.90
LogP ≤ 58.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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-yloxy-3-thiophen-2-ylpropyl] oxalate?
The IUPAC name of bis[1-(dimethylamino)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl] oxalate (CID 57068672) is bis[1-(dimethylamino)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl] oxalate.
What is the SMILES notation for bis[1-(dimethylamino)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl] oxalate?
The canonical SMILES for bis[1-(dimethylamino)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl] oxalate is CN(C)C(CC(Oc1cccc2ccccc12)c1cccs1)OC(=O)C(=O)OC(CC(Oc1cccc2ccccc12)c1cccs1)N(C)C.
What is the InChIKey of bis[1-(dimethylamino)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl] oxalate?
The InChIKey is CBHASISLLBGDSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40N2O6S2/c1-41(2)37(25-33(35-21-11-23-49-35)45-31-19-9-15-27-13-5-7-17-29(27)31)47-39(43)40(44)48-38(42(3)4)26-34(36-22-12-24-50-36)46-32-20-10-16-28-14-6-8-18-30(28)32/h5-24,33-34,37-38H,25-26H2,1-4H3.
What are the key properties of bis[1-(dimethylamino)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl] oxalate?
bis[1-(dimethylamino)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl] oxalate has a molecular weight of 708.90 g/mol, XLogP of 8.70, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1-(dimethylamino)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl] oxalate is sourced from PubChem (CID 57068672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).