bis(1-amino-4-naphthalen-1-yl-1-phenylpentyl) oxalate

C44H44N2O4 — CID 57174078

IUPACbis(1-amino-4-naphthalen-1-yl-1-phenylpentyl) oxalate
SMILESCC(CCC(N)(OC(=O)C(=O)OC(N)(CCC(C)c1cccc2ccccc12)c1ccccc1)c1ccccc1)c1cccc2ccccc12
InChIInChI=1S/C44H44N2O4/c1-31(37-25-13-17-33-15-9-11-23-39(33)37)27-29-43(45,35-19-5-3-6-20-35)49-41(47)42(48)50-44(46,36-21-7-4-8-22-36)30-28-32(2)38-26-14-18-34-16-10-12-24-40(34)38/h3-26,31-32H,27-30,45-46H2,1-2H3
InChIKeyKRFKQZOHWOEOSH-UHFFFAOYSA-N
MW664.85 g/mol
LogP9.17
Rot. Bonds12

About bis(1-amino-4-naphthalen-1-yl-1-phenylpentyl) oxalate

bis(1-amino-4-naphthalen-1-yl-1-phenylpentyl) oxalate (PubChem CID 57174078) has the molecular formula C44H44N2O4 and a molecular weight of 664.85 g/mol. Its IUPAC name is bis(1-amino-4-naphthalen-1-yl-1-phenylpentyl) oxalate.

Molecular Properties

Compound Namebis(1-amino-4-naphthalen-1-yl-1-phenylpentyl) oxalate
PubChem CID57174078
Molecular FormulaC44H44N2O4
Molecular Weight664.85 g/mol
Exact Mass664.33
IUPAC Namebis(1-amino-4-naphthalen-1-yl-1-phenylpentyl) oxalate
SMILESCC(CCC(N)(OC(=O)C(=O)OC(N)(CCC(C)c1cccc2ccccc12)c1ccccc1)c1ccccc1)c1cccc2ccccc12
InChIInChI=1S/C44H44N2O4/c1-31(37-25-13-17-33-15-9-11-23-39(33)37)27-29-43(45,35-19-5-3-6-20-35)49-41(47)42(48)50-44(46,36-21-7-4-8-22-36)30-28-32(2)38-26-14-18-34-16-10-12-24-40(34)38/h3-26,31-32H,27-30,45-46H2,1-2H3
InChIKeyKRFKQZOHWOEOSH-UHFFFAOYSA-N
XLogP9.17
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.85
LogP ≤ 59.17
H-Bond Donors ≤ 52
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-amino-4-naphthalen-1-yl-1-phenylpentyl) oxalate?
The IUPAC name of bis(1-amino-4-naphthalen-1-yl-1-phenylpentyl) oxalate (CID 57174078) is bis(1-amino-4-naphthalen-1-yl-1-phenylpentyl) oxalate.
What is the SMILES notation for bis(1-amino-4-naphthalen-1-yl-1-phenylpentyl) oxalate?
The canonical SMILES for bis(1-amino-4-naphthalen-1-yl-1-phenylpentyl) oxalate is CC(CCC(N)(OC(=O)C(=O)OC(N)(CCC(C)c1cccc2ccccc12)c1ccccc1)c1ccccc1)c1cccc2ccccc12.
What is the InChIKey of bis(1-amino-4-naphthalen-1-yl-1-phenylpentyl) oxalate?
The InChIKey is KRFKQZOHWOEOSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H44N2O4/c1-31(37-25-13-17-33-15-9-11-23-39(33)37)27-29-43(45,35-19-5-3-6-20-35)49-41(47)42(48)50-44(46,36-21-7-4-8-22-36)30-28-32(2)38-26-14-18-34-16-10-12-24-40(34)38/h3-26,31-32H,27-30,45-46H2,1-2H3.
What are the key properties of bis(1-amino-4-naphthalen-1-yl-1-phenylpentyl) oxalate?
bis(1-amino-4-naphthalen-1-yl-1-phenylpentyl) oxalate has a molecular weight of 664.85 g/mol, XLogP of 9.17, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-amino-4-naphthalen-1-yl-1-phenylpentyl) oxalate is sourced from PubChem (CID 57174078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).