bis[1-(dimethylamino)-5-naphthalen-1-yl-1-phenylpentyl] 2,3-dihydroxybutanedioate

C50H56N2O6 — CID 57020375

IUPACbis[1-(dimethylamino)-5-naphthalen-1-yl-1-phenylpentyl] 2,3-dihydroxybutanedioate
SMILESCN(C)C(CCCCc1cccc2ccccc12)(OC(=O)C(O)C(O)C(=O)OC(CCCCc1cccc2ccccc12)(c1ccccc1)N(C)C)c1ccccc1
InChIInChI=1S/C50H56N2O6/c1-51(2)49(41-29-7-5-8-30-41,35-17-15-23-39-27-19-25-37-21-11-13-33-43(37)39)57-47(55)45(53)46(54)48(56)58-50(52(3)4,42-31-9-6-10-32-42)36-18-16-24-40-28-20-26-38-22-12-14-34-44(38)40/h5-14,19-22,25-34,45-46,53-54H,15-18,23-24,35-36H2,1-4H3
InChIKeyCLWGXQBCNTUQED-UHFFFAOYSA-N
MW781.01 g/mol
LogP8.76
Rot. Bonds19

About bis[1-(dimethylamino)-5-naphthalen-1-yl-1-phenylpentyl] 2,3-dihydroxybutanedioate

bis[1-(dimethylamino)-5-naphthalen-1-yl-1-phenylpentyl] 2,3-dihydroxybutanedioate (PubChem CID 57020375) has the molecular formula C50H56N2O6 and a molecular weight of 781.01 g/mol. Its IUPAC name is bis[1-(dimethylamino)-5-naphthalen-1-yl-1-phenylpentyl] 2,3-dihydroxybutanedioate.

Molecular Properties

Compound Namebis[1-(dimethylamino)-5-naphthalen-1-yl-1-phenylpentyl] 2,3-dihydroxybutanedioate
PubChem CID57020375
Molecular FormulaC50H56N2O6
Molecular Weight781.01 g/mol
Exact Mass780.41
IUPAC Namebis[1-(dimethylamino)-5-naphthalen-1-yl-1-phenylpentyl] 2,3-dihydroxybutanedioate
SMILESCN(C)C(CCCCc1cccc2ccccc12)(OC(=O)C(O)C(O)C(=O)OC(CCCCc1cccc2ccccc12)(c1ccccc1)N(C)C)c1ccccc1
InChIInChI=1S/C50H56N2O6/c1-51(2)49(41-29-7-5-8-30-41,35-17-15-23-39-27-19-25-37-21-11-13-33-43(37)39)57-47(55)45(53)46(54)48(56)58-50(52(3)4,42-31-9-6-10-32-42)36-18-16-24-40-28-20-26-38-22-12-14-34-44(38)40/h5-14,19-22,25-34,45-46,53-54H,15-18,23-24,35-36H2,1-4H3
InChIKeyCLWGXQBCNTUQED-UHFFFAOYSA-N
XLogP8.76
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.01
LogP ≤ 58.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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)-5-naphthalen-1-yl-1-phenylpentyl] 2,3-dihydroxybutanedioate?
The IUPAC name of bis[1-(dimethylamino)-5-naphthalen-1-yl-1-phenylpentyl] 2,3-dihydroxybutanedioate (CID 57020375) is bis[1-(dimethylamino)-5-naphthalen-1-yl-1-phenylpentyl] 2,3-dihydroxybutanedioate.
What is the SMILES notation for bis[1-(dimethylamino)-5-naphthalen-1-yl-1-phenylpentyl] 2,3-dihydroxybutanedioate?
The canonical SMILES for bis[1-(dimethylamino)-5-naphthalen-1-yl-1-phenylpentyl] 2,3-dihydroxybutanedioate is CN(C)C(CCCCc1cccc2ccccc12)(OC(=O)C(O)C(O)C(=O)OC(CCCCc1cccc2ccccc12)(c1ccccc1)N(C)C)c1ccccc1.
What is the InChIKey of bis[1-(dimethylamino)-5-naphthalen-1-yl-1-phenylpentyl] 2,3-dihydroxybutanedioate?
The InChIKey is CLWGXQBCNTUQED-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H56N2O6/c1-51(2)49(41-29-7-5-8-30-41,35-17-15-23-39-27-19-25-37-21-11-13-33-43(37)39)57-47(55)45(53)46(54)48(56)58-50(52(3)4,42-31-9-6-10-32-42)36-18-16-24-40-28-20-26-38-22-12-14-34-44(38)40/h5-14,19-22,25-34,45-46,53-54H,15-18,23-24,35-36H2,1-4H3.
What are the key properties of bis[1-(dimethylamino)-5-naphthalen-1-yl-1-phenylpentyl] 2,3-dihydroxybutanedioate?
bis[1-(dimethylamino)-5-naphthalen-1-yl-1-phenylpentyl] 2,3-dihydroxybutanedioate has a molecular weight of 781.01 g/mol, XLogP of 8.76, 19 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1-(dimethylamino)-5-naphthalen-1-yl-1-phenylpentyl] 2,3-dihydroxybutanedioate is sourced from PubChem (CID 57020375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).