4-benzyl-1-hydroxy-N,N-dioctylnaphthalene-2-carboxamide

C34H47NO2 — CID 18716940

IUPAC4-benzyl-1-hydroxy-N,N-dioctylnaphthalene-2-carboxamide
SMILESCCCCCCCCN(CCCCCCCC)C(=O)c1cc(Cc2ccccc2)c2ccccc2c1O
InChIInChI=1S/C34H47NO2/c1-3-5-7-9-11-18-24-35(25-19-12-10-8-6-4-2)34(37)32-27-29(26-28-20-14-13-15-21-28)30-22-16-17-23-31(30)33(32)36/h13-17,20-23,27,36H,3-12,18-19,24-26H2,1-2H3
InChIKeyDJSSPFVCZAPSCF-UHFFFAOYSA-N
MW501.76 g/mol
LogP9.30
Rot. Bonds17

About 4-benzyl-1-hydroxy-N,N-dioctylnaphthalene-2-carboxamide

4-benzyl-1-hydroxy-N,N-dioctylnaphthalene-2-carboxamide (PubChem CID 18716940) has the molecular formula C34H47NO2 and a molecular weight of 501.76 g/mol. Its IUPAC name is 4-benzyl-1-hydroxy-N,N-dioctylnaphthalene-2-carboxamide.

Molecular Properties

Compound Name4-benzyl-1-hydroxy-N,N-dioctylnaphthalene-2-carboxamide
PubChem CID18716940
Molecular FormulaC34H47NO2
Molecular Weight501.76 g/mol
Exact Mass501.36
IUPAC Name4-benzyl-1-hydroxy-N,N-dioctylnaphthalene-2-carboxamide
SMILESCCCCCCCCN(CCCCCCCC)C(=O)c1cc(Cc2ccccc2)c2ccccc2c1O
InChIInChI=1S/C34H47NO2/c1-3-5-7-9-11-18-24-35(25-19-12-10-8-6-4-2)34(37)32-27-29(26-28-20-14-13-15-21-28)30-22-16-17-23-31(30)33(32)36/h13-17,20-23,27,36H,3-12,18-19,24-26H2,1-2H3
InChIKeyDJSSPFVCZAPSCF-UHFFFAOYSA-N
XLogP9.30
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.76
LogP ≤ 59.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1-hydroxy-N,N-dioctylnaphthalene-2-carboxamide?
The IUPAC name of 4-benzyl-1-hydroxy-N,N-dioctylnaphthalene-2-carboxamide (CID 18716940) is 4-benzyl-1-hydroxy-N,N-dioctylnaphthalene-2-carboxamide.
What is the SMILES notation for 4-benzyl-1-hydroxy-N,N-dioctylnaphthalene-2-carboxamide?
The canonical SMILES for 4-benzyl-1-hydroxy-N,N-dioctylnaphthalene-2-carboxamide is CCCCCCCCN(CCCCCCCC)C(=O)c1cc(Cc2ccccc2)c2ccccc2c1O.
What is the InChIKey of 4-benzyl-1-hydroxy-N,N-dioctylnaphthalene-2-carboxamide?
The InChIKey is DJSSPFVCZAPSCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47NO2/c1-3-5-7-9-11-18-24-35(25-19-12-10-8-6-4-2)34(37)32-27-29(26-28-20-14-13-15-21-28)30-22-16-17-23-31(30)33(32)36/h13-17,20-23,27,36H,3-12,18-19,24-26H2,1-2H3.
What are the key properties of 4-benzyl-1-hydroxy-N,N-dioctylnaphthalene-2-carboxamide?
4-benzyl-1-hydroxy-N,N-dioctylnaphthalene-2-carboxamide has a molecular weight of 501.76 g/mol, XLogP of 9.30, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1-hydroxy-N,N-dioctylnaphthalene-2-carboxamide is sourced from PubChem (CID 18716940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).