2-butyl-5-ethyl-1-N',6-N'-bis(2-hydroxy-4-pentylbenzoyl)hexanedihydrazide

C36H54N4O6 — CID 101307084

IUPAC2-butyl-5-ethyl-1-N',6-N'-bis(2-hydroxy-4-pentylbenzoyl)hexanedihydrazide
SMILESCCCCCc1ccc(C(=O)NNC(=O)C(CC)CCC(CCCC)C(=O)NNC(=O)c2ccc(CCCCC)cc2O)c(O)c1
InChIInChI=1S/C36H54N4O6/c1-5-9-12-14-25-17-21-29(31(41)23-25)35(45)39-37-33(43)27(8-4)19-20-28(16-11-7-3)34(44)38-40-36(46)30-22-18-26(24-32(30)42)15-13-10-6-2/h17-18,21-24,27-28,41-42H,5-16,19-20H2,1-4H3,(H,37,43)(H,38,44)(H,39,45)(H,40,46)
InChIKeyJMECTHUNXYFNBU-UHFFFAOYSA-N
MW638.85 g/mol
LogP6.40
Rot. Bonds19

About 2-butyl-5-ethyl-1-N',6-N'-bis(2-hydroxy-4-pentylbenzoyl)hexanedihydrazide

2-butyl-5-ethyl-1-N',6-N'-bis(2-hydroxy-4-pentylbenzoyl)hexanedihydrazide (PubChem CID 101307084) has the molecular formula C36H54N4O6 and a molecular weight of 638.85 g/mol. Its IUPAC name is 2-butyl-5-ethyl-1-N',6-N'-bis(2-hydroxy-4-pentylbenzoyl)hexanedihydrazide.

Molecular Properties

Compound Name2-butyl-5-ethyl-1-N',6-N'-bis(2-hydroxy-4-pentylbenzoyl)hexanedihydrazide
PubChem CID101307084
Molecular FormulaC36H54N4O6
Molecular Weight638.85 g/mol
Exact Mass638.40
IUPAC Name2-butyl-5-ethyl-1-N',6-N'-bis(2-hydroxy-4-pentylbenzoyl)hexanedihydrazide
SMILESCCCCCc1ccc(C(=O)NNC(=O)C(CC)CCC(CCCC)C(=O)NNC(=O)c2ccc(CCCCC)cc2O)c(O)c1
InChIInChI=1S/C36H54N4O6/c1-5-9-12-14-25-17-21-29(31(41)23-25)35(45)39-37-33(43)27(8-4)19-20-28(16-11-7-3)34(44)38-40-36(46)30-22-18-26(24-32(30)42)15-13-10-6-2/h17-18,21-24,27-28,41-42H,5-16,19-20H2,1-4H3,(H,37,43)(H,38,44)(H,39,45)(H,40,46)
InChIKeyJMECTHUNXYFNBU-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(5-heptyl-2-hydroxybenzoyl)hexanedihydrazide
CID 101307317
1-N',8-N'-bis(2-hydroxy-4-pentylbenzoyl)-2-methyl-7-propyloctanedihydrazide
CID 101307060
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',6-N'-bis(5-hexyl-2-hydroxybenzoyl)-2-methyl-5-pentylhexanedihydrazide
CID 101307169
1-N',7-N'-bis(5-heptyl-2-hydroxybenzoyl)-2-pentylheptanedihydrazide
CID 101307249
2-butyl-1-N',3-N'-bis(2-hydroxy-4-pentylbenzoyl)-2-pentylpropanedihydrazide
CID 101307112
2-ethyl-1-N',7-N'-bis(2-hydroxy-3-pentylbenzoyl)-6-propylheptanedihydrazide
CID 101307087
2,7-diethyl-1-N',8-N'-bis(2-hydroxybenzoyl)octanedihydrazide
CID 101305999
1-N',3-N'-bis(2-hydroxy-5-pentylbenzoyl)-2-nonylpropanedihydrazide
CID 101307001
2-butyl-1-N',3-N'-bis(4-butyl-2-hydroxybenzoyl)-2-pentylpropanedihydrazide
CID 101306119

Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-ethyl-1-N',6-N'-bis(2-hydroxy-4-pentylbenzoyl)hexanedihydrazide?
The IUPAC name of 2-butyl-5-ethyl-1-N',6-N'-bis(2-hydroxy-4-pentylbenzoyl)hexanedihydrazide (CID 101307084) is 2-butyl-5-ethyl-1-N',6-N'-bis(2-hydroxy-4-pentylbenzoyl)hexanedihydrazide.
What is the SMILES notation for 2-butyl-5-ethyl-1-N',6-N'-bis(2-hydroxy-4-pentylbenzoyl)hexanedihydrazide?
The canonical SMILES for 2-butyl-5-ethyl-1-N',6-N'-bis(2-hydroxy-4-pentylbenzoyl)hexanedihydrazide is CCCCCc1ccc(C(=O)NNC(=O)C(CC)CCC(CCCC)C(=O)NNC(=O)c2ccc(CCCCC)cc2O)c(O)c1.
What is the InChIKey of 2-butyl-5-ethyl-1-N',6-N'-bis(2-hydroxy-4-pentylbenzoyl)hexanedihydrazide?
The InChIKey is JMECTHUNXYFNBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H54N4O6/c1-5-9-12-14-25-17-21-29(31(41)23-25)35(45)39-37-33(43)27(8-4)19-20-28(16-11-7-3)34(44)38-40-36(46)30-22-18-26(24-32(30)42)15-13-10-6-2/h17-18,21-24,27-28,41-42H,5-16,19-20H2,1-4H3,(H,37,43)(H,38,44)(H,39,45)(H,40,46).
What are the key properties of 2-butyl-5-ethyl-1-N',6-N'-bis(2-hydroxy-4-pentylbenzoyl)hexanedihydrazide?
2-butyl-5-ethyl-1-N',6-N'-bis(2-hydroxy-4-pentylbenzoyl)hexanedihydrazide 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 2-butyl-5-ethyl-1-N',6-N'-bis(2-hydroxy-4-pentylbenzoyl)hexanedihydrazide is sourced from PubChem (CID 101307084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).