2-ethyl-1-N',7-N'-bis(2-hydroxy-3-pentylbenzoyl)-6-propylheptanedihydrazide

C36H54N4O6 — CID 101307087

IUPAC2-ethyl-1-N',7-N'-bis(2-hydroxy-3-pentylbenzoyl)-6-propylheptanedihydrazide
SMILESCCCCCc1cccc(C(=O)NNC(=O)C(CC)CCCC(CCC)C(=O)NNC(=O)c2cccc(CCCCC)c2O)c1O
InChIInChI=1S/C36H54N4O6/c1-5-9-11-17-26-20-14-23-29(31(26)41)35(45)39-37-33(43)25(8-4)19-13-22-28(16-7-3)34(44)38-40-36(46)30-24-15-21-27(32(30)42)18-12-10-6-2/h14-15,20-21,23-25,28,41-42H,5-13,16-19,22H2,1-4H3,(H,37,43)(H,38,44)(H,39,45)(H,40,46)
InChIKeyHSYOEQLDNJRXFD-UHFFFAOYSA-N
MW638.85 g/mol
LogP6.40
Rot. Bonds19

About 2-ethyl-1-N',7-N'-bis(2-hydroxy-3-pentylbenzoyl)-6-propylheptanedihydrazide

2-ethyl-1-N',7-N'-bis(2-hydroxy-3-pentylbenzoyl)-6-propylheptanedihydrazide (PubChem CID 101307087) has the molecular formula C36H54N4O6 and a molecular weight of 638.85 g/mol. Its IUPAC name is 2-ethyl-1-N',7-N'-bis(2-hydroxy-3-pentylbenzoyl)-6-propylheptanedihydrazide.

Molecular Properties

Compound Name2-ethyl-1-N',7-N'-bis(2-hydroxy-3-pentylbenzoyl)-6-propylheptanedihydrazide
PubChem CID101307087
Molecular FormulaC36H54N4O6
Molecular Weight638.85 g/mol
Exact Mass638.40
IUPAC Name2-ethyl-1-N',7-N'-bis(2-hydroxy-3-pentylbenzoyl)-6-propylheptanedihydrazide
SMILESCCCCCc1cccc(C(=O)NNC(=O)C(CC)CCCC(CCC)C(=O)NNC(=O)c2cccc(CCCCC)c2O)c1O
InChIInChI=1S/C36H54N4O6/c1-5-9-11-17-26-20-14-23-29(31(26)41)35(45)39-37-33(43)25(8-4)19-13-22-28(16-7-3)34(44)38-40-36(46)30-24-15-21-27(32(30)42)18-12-10-6-2/h14-15,20-21,23-25,28,41-42H,5-13,16-19,22H2,1-4H3,(H,37,43)(H,38,44)(H,39,45)(H,40,46)
InChIKeyHSYOEQLDNJRXFD-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

1-N',8-N'-bis(3-butyl-2-hydroxybenzoyl)-2,7-diethyloctanedihydrazide
CID 101306098
2-ethyl-1-N',5-N'-bis(2-hydroxy-3-octylbenzoyl)-4-pentylpentanedihydrazide
CID 101307423
2-butyl-1-N',5-N'-bis(3-butyl-2-hydroxybenzoyl)-4-propylpentanedihydrazide
CID 101306110
1-N',9-N'-bis(3-hexyl-2-hydroxybenzoyl)-2-propylnonanedihydrazide
CID 101307139
1-N',7-N'-bis(3-heptyl-2-hydroxybenzoyl)-2-pentylheptanedihydrazide
CID 101307247
2,7-diethyl-1-N',8-N'-bis(2-hydroxybenzoyl)octanedihydrazide
CID 101305999
2-butyl-5-ethyl-1-N',6-N'-bis(2-hydroxy-4-pentylbenzoyl)hexanedihydrazide
CID 101307084
2-butyl-5-ethyl-1-N',6-N'-bis(5-heptyl-2-hydroxybenzoyl)hexanedihydrazide
CID 101307317
2-butyl-1-N',7-N'-bis(2-heptyl-6-hydroxybenzoyl)-6-methylheptanedihydrazide
CID 101307290
2,7-diethyl-1-N',8-N'-bis(2-hydroxy-4-octylbenzoyl)octanedihydrazide
CID 101307436
1-N',8-N'-bis(2-butyl-6-hydroxybenzoyl)-2-methyl-7-propyloctanedihydrazide
CID 101306069
2-heptyl-1-N',5-N'-bis(2-hexyl-6-hydroxybenzoyl)pentanedihydrazide
CID 101307126

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-N',7-N'-bis(2-hydroxy-3-pentylbenzoyl)-6-propylheptanedihydrazide?
The IUPAC name of 2-ethyl-1-N',7-N'-bis(2-hydroxy-3-pentylbenzoyl)-6-propylheptanedihydrazide (CID 101307087) is 2-ethyl-1-N',7-N'-bis(2-hydroxy-3-pentylbenzoyl)-6-propylheptanedihydrazide.
What is the SMILES notation for 2-ethyl-1-N',7-N'-bis(2-hydroxy-3-pentylbenzoyl)-6-propylheptanedihydrazide?
The canonical SMILES for 2-ethyl-1-N',7-N'-bis(2-hydroxy-3-pentylbenzoyl)-6-propylheptanedihydrazide is CCCCCc1cccc(C(=O)NNC(=O)C(CC)CCCC(CCC)C(=O)NNC(=O)c2cccc(CCCCC)c2O)c1O.
What is the InChIKey of 2-ethyl-1-N',7-N'-bis(2-hydroxy-3-pentylbenzoyl)-6-propylheptanedihydrazide?
The InChIKey is HSYOEQLDNJRXFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H54N4O6/c1-5-9-11-17-26-20-14-23-29(31(26)41)35(45)39-37-33(43)25(8-4)19-13-22-28(16-7-3)34(44)38-40-36(46)30-24-15-21-27(32(30)42)18-12-10-6-2/h14-15,20-21,23-25,28,41-42H,5-13,16-19,22H2,1-4H3,(H,37,43)(H,38,44)(H,39,45)(H,40,46).
What are the key properties of 2-ethyl-1-N',7-N'-bis(2-hydroxy-3-pentylbenzoyl)-6-propylheptanedihydrazide?
2-ethyl-1-N',7-N'-bis(2-hydroxy-3-pentylbenzoyl)-6-propylheptanedihydrazide 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-ethyl-1-N',7-N'-bis(2-hydroxy-3-pentylbenzoyl)-6-propylheptanedihydrazide is sourced from PubChem (CID 101307087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).