bis[1-(dimethylamino)-4-naphthalen-1-yl-1-phenylbutyl] 2,3-dihydroxybutanedioate

C48H52N2O6 — CID 57030863

IUPACbis[1-(dimethylamino)-4-naphthalen-1-yl-1-phenylbutyl] 2,3-dihydroxybutanedioate
SMILESCN(C)C(CCCc1cccc2ccccc12)(OC(=O)C(O)C(O)C(=O)OC(CCCc1cccc2ccccc12)(c1ccccc1)N(C)C)c1ccccc1
InChIInChI=1S/C48H52N2O6/c1-49(2)47(39-27-7-5-8-28-39,33-17-25-37-23-15-21-35-19-11-13-31-41(35)37)55-45(53)43(51)44(52)46(54)56-48(50(3)4,40-29-9-6-10-30-40)34-18-26-38-24-16-22-36-20-12-14-32-42(36)38/h5-16,19-24,27-32,43-44,51-52H,17-18,25-26,33-34H2,1-4H3
InChIKeyNXFXOSUFXAVKSU-UHFFFAOYSA-N
MW752.95 g/mol
LogP7.98
Rot. Bonds17

About bis[1-(dimethylamino)-4-naphthalen-1-yl-1-phenylbutyl] 2,3-dihydroxybutanedioate

bis[1-(dimethylamino)-4-naphthalen-1-yl-1-phenylbutyl] 2,3-dihydroxybutanedioate (PubChem CID 57030863) has the molecular formula C48H52N2O6 and a molecular weight of 752.95 g/mol. Its IUPAC name is bis[1-(dimethylamino)-4-naphthalen-1-yl-1-phenylbutyl] 2,3-dihydroxybutanedioate.

Molecular Properties

Compound Namebis[1-(dimethylamino)-4-naphthalen-1-yl-1-phenylbutyl] 2,3-dihydroxybutanedioate
PubChem CID57030863
Molecular FormulaC48H52N2O6
Molecular Weight752.95 g/mol
Exact Mass752.38
IUPAC Namebis[1-(dimethylamino)-4-naphthalen-1-yl-1-phenylbutyl] 2,3-dihydroxybutanedioate
SMILESCN(C)C(CCCc1cccc2ccccc12)(OC(=O)C(O)C(O)C(=O)OC(CCCc1cccc2ccccc12)(c1ccccc1)N(C)C)c1ccccc1
InChIInChI=1S/C48H52N2O6/c1-49(2)47(39-27-7-5-8-28-39,33-17-25-37-23-15-21-35-19-11-13-31-41(35)37)55-45(53)43(51)44(52)46(54)56-48(50(3)4,40-29-9-6-10-30-40)34-18-26-38-24-16-22-36-20-12-14-32-42(36)38/h5-16,19-24,27-32,43-44,51-52H,17-18,25-26,33-34H2,1-4H3
InChIKeyNXFXOSUFXAVKSU-UHFFFAOYSA-N
XLogP7.98
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.95
LogP ≤ 57.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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)-4-naphthalen-1-yl-1-phenylbutyl] 2,3-dihydroxybutanedioate?
The IUPAC name of bis[1-(dimethylamino)-4-naphthalen-1-yl-1-phenylbutyl] 2,3-dihydroxybutanedioate (CID 57030863) is bis[1-(dimethylamino)-4-naphthalen-1-yl-1-phenylbutyl] 2,3-dihydroxybutanedioate.
What is the SMILES notation for bis[1-(dimethylamino)-4-naphthalen-1-yl-1-phenylbutyl] 2,3-dihydroxybutanedioate?
The canonical SMILES for bis[1-(dimethylamino)-4-naphthalen-1-yl-1-phenylbutyl] 2,3-dihydroxybutanedioate is CN(C)C(CCCc1cccc2ccccc12)(OC(=O)C(O)C(O)C(=O)OC(CCCc1cccc2ccccc12)(c1ccccc1)N(C)C)c1ccccc1.
What is the InChIKey of bis[1-(dimethylamino)-4-naphthalen-1-yl-1-phenylbutyl] 2,3-dihydroxybutanedioate?
The InChIKey is NXFXOSUFXAVKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H52N2O6/c1-49(2)47(39-27-7-5-8-28-39,33-17-25-37-23-15-21-35-19-11-13-31-41(35)37)55-45(53)43(51)44(52)46(54)56-48(50(3)4,40-29-9-6-10-30-40)34-18-26-38-24-16-22-36-20-12-14-32-42(36)38/h5-16,19-24,27-32,43-44,51-52H,17-18,25-26,33-34H2,1-4H3.
What are the key properties of bis[1-(dimethylamino)-4-naphthalen-1-yl-1-phenylbutyl] 2,3-dihydroxybutanedioate?
bis[1-(dimethylamino)-4-naphthalen-1-yl-1-phenylbutyl] 2,3-dihydroxybutanedioate has a molecular weight of 752.95 g/mol, XLogP of 7.98, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1-(dimethylamino)-4-naphthalen-1-yl-1-phenylbutyl] 2,3-dihydroxybutanedioate is sourced from PubChem (CID 57030863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).