1-N',8-N'-bis(2-hydroxy-4-pentylbenzoyl)-2-methyl-7-propyloctanedihydrazide

C36H54N4O6 — CID 101307060

IUPAC1-N',8-N'-bis(2-hydroxy-4-pentylbenzoyl)-2-methyl-7-propyloctanedihydrazide
SMILESCCCCCc1ccc(C(=O)NNC(=O)C(C)CCCCC(CCC)C(=O)NNC(=O)c2ccc(CCCCC)cc2O)c(O)c1
InChIInChI=1S/C36H54N4O6/c1-5-8-10-16-26-19-21-29(31(41)23-26)35(45)39-37-33(43)25(4)15-12-13-18-28(14-7-3)34(44)38-40-36(46)30-22-20-27(24-32(30)42)17-11-9-6-2/h19-25,28,41-42H,5-18H2,1-4H3,(H,37,43)(H,38,44)(H,39,45)(H,40,46)
InChIKeyYRMGYDUBVFEGCK-UHFFFAOYSA-N
MW638.85 g/mol
LogP6.40
Rot. Bonds19

About 1-N',8-N'-bis(2-hydroxy-4-pentylbenzoyl)-2-methyl-7-propyloctanedihydrazide

1-N',8-N'-bis(2-hydroxy-4-pentylbenzoyl)-2-methyl-7-propyloctanedihydrazide (PubChem CID 101307060) has the molecular formula C36H54N4O6 and a molecular weight of 638.85 g/mol. Its IUPAC name is 1-N',8-N'-bis(2-hydroxy-4-pentylbenzoyl)-2-methyl-7-propyloctanedihydrazide.

Molecular Properties

Compound Name1-N',8-N'-bis(2-hydroxy-4-pentylbenzoyl)-2-methyl-7-propyloctanedihydrazide
PubChem CID101307060
Molecular FormulaC36H54N4O6
Molecular Weight638.85 g/mol
Exact Mass638.40
IUPAC Name1-N',8-N'-bis(2-hydroxy-4-pentylbenzoyl)-2-methyl-7-propyloctanedihydrazide
SMILESCCCCCc1ccc(C(=O)NNC(=O)C(C)CCCCC(CCC)C(=O)NNC(=O)c2ccc(CCCCC)cc2O)c(O)c1
InChIInChI=1S/C36H54N4O6/c1-5-8-10-16-26-19-21-29(31(41)23-26)35(45)39-37-33(43)25(4)15-12-13-18-28(14-7-3)34(44)38-40-36(46)30-22-20-27(24-32(30)42)17-11-9-6-2/h19-25,28,41-42H,5-18H2,1-4H3,(H,37,43)(H,38,44)(H,39,45)(H,40,46)
InChIKeyYRMGYDUBVFEGCK-UHFFFAOYSA-N
XLogP6.40
TPSA156.86 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500638.85
LogP ≤ 56.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,7-diethyl-1-N',8-N'-bis(2-hydroxy-4-octylbenzoyl)octanedihydrazide
CID 101307436
2-butyl-5-ethyl-1-N',6-N'-bis(2-hydroxy-4-pentylbenzoyl)hexanedihydrazide
CID 101307084
1-N',6-N'-bis(5-hexyl-2-hydroxybenzoyl)-2-methyl-5-pentylhexanedihydrazide
CID 101307169
2-ethyl-1-N',9-N'-bis(2-hydroxy-5-octylbenzoyl)-8-methylnonanedihydrazide
CID 101307409
2-butyl-1-N',5-N'-bis(2-hydroxy-5-octylbenzoyl)-4-propylpentanedihydrazide
CID 101307449
1-N',7-N'-bis(5-heptyl-2-hydroxybenzoyl)-2-pentylheptanedihydrazide
CID 101307249
2-butyl-5-ethyl-1-N',6-N'-bis(5-heptyl-2-hydroxybenzoyl)hexanedihydrazide
CID 101307317
1-N',8-N'-bis(2-butyl-6-hydroxybenzoyl)-2-methyl-7-propyloctanedihydrazide
CID 101306069
1-N',3-N'-bis(2-hydroxy-5-pentylbenzoyl)-2-nonylpropanedihydrazide
CID 101307001
2-butyl-1-N',7-N'-bis(2-heptyl-6-hydroxybenzoyl)-6-methylheptanedihydrazide
CID 101307290
2-butyl-1-N',3-N'-bis(2-hydroxy-4-pentylbenzoyl)-2-pentylpropanedihydrazide
CID 101307112
2-heptyl-1-N',5-N'-bis(2-hydroxybenzoyl)pentanedihydrazide
CID 101305980

Frequently Asked Questions

What is the IUPAC name of 1-N',8-N'-bis(2-hydroxy-4-pentylbenzoyl)-2-methyl-7-propyloctanedihydrazide?
The IUPAC name of 1-N',8-N'-bis(2-hydroxy-4-pentylbenzoyl)-2-methyl-7-propyloctanedihydrazide (CID 101307060) is 1-N',8-N'-bis(2-hydroxy-4-pentylbenzoyl)-2-methyl-7-propyloctanedihydrazide.
What is the SMILES notation for 1-N',8-N'-bis(2-hydroxy-4-pentylbenzoyl)-2-methyl-7-propyloctanedihydrazide?
The canonical SMILES for 1-N',8-N'-bis(2-hydroxy-4-pentylbenzoyl)-2-methyl-7-propyloctanedihydrazide is CCCCCc1ccc(C(=O)NNC(=O)C(C)CCCCC(CCC)C(=O)NNC(=O)c2ccc(CCCCC)cc2O)c(O)c1.
What is the InChIKey of 1-N',8-N'-bis(2-hydroxy-4-pentylbenzoyl)-2-methyl-7-propyloctanedihydrazide?
The InChIKey is YRMGYDUBVFEGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H54N4O6/c1-5-8-10-16-26-19-21-29(31(41)23-26)35(45)39-37-33(43)25(4)15-12-13-18-28(14-7-3)34(44)38-40-36(46)30-22-20-27(24-32(30)42)17-11-9-6-2/h19-25,28,41-42H,5-18H2,1-4H3,(H,37,43)(H,38,44)(H,39,45)(H,40,46).
What are the key properties of 1-N',8-N'-bis(2-hydroxy-4-pentylbenzoyl)-2-methyl-7-propyloctanedihydrazide?
1-N',8-N'-bis(2-hydroxy-4-pentylbenzoyl)-2-methyl-7-propyloctanedihydrazide has a molecular weight of 638.85 g/mol, XLogP of 6.40, 19 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N',8-N'-bis(2-hydroxy-4-pentylbenzoyl)-2-methyl-7-propyloctanedihydrazide is sourced from PubChem (CID 101307060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).