2-ethyl-1-N',9-N'-bis(2-hydroxy-5-octylbenzoyl)-8-methylnonanedihydrazide

C42H66N4O6 — CID 101307409

IUPAC2-ethyl-1-N',9-N'-bis(2-hydroxy-5-octylbenzoyl)-8-methylnonanedihydrazide
SMILESCCCCCCCCc1ccc(O)c(C(=O)NNC(=O)C(C)CCCCCC(CC)C(=O)NNC(=O)c2cc(CCCCCCCC)ccc2O)c1
InChIInChI=1S/C42H66N4O6/c1-5-8-10-12-14-18-22-32-25-27-37(47)35(29-32)41(51)45-43-39(49)31(4)21-17-16-20-24-34(7-3)40(50)44-46-42(52)36-30-33(26-28-38(36)48)23-19-15-13-11-9-6-2/h25-31,34,47-48H,5-24H2,1-4H3,(H,43,49)(H,44,50)(H,45,51)(H,46,52)
InChIKeyUENQJUIKOQSQAY-UHFFFAOYSA-N
MW723.01 g/mol
LogP8.74
Rot. Bonds25

About 2-ethyl-1-N',9-N'-bis(2-hydroxy-5-octylbenzoyl)-8-methylnonanedihydrazide

2-ethyl-1-N',9-N'-bis(2-hydroxy-5-octylbenzoyl)-8-methylnonanedihydrazide (PubChem CID 101307409) has the molecular formula C42H66N4O6 and a molecular weight of 723.01 g/mol. Its IUPAC name is 2-ethyl-1-N',9-N'-bis(2-hydroxy-5-octylbenzoyl)-8-methylnonanedihydrazide.

Molecular Properties

Compound Name2-ethyl-1-N',9-N'-bis(2-hydroxy-5-octylbenzoyl)-8-methylnonanedihydrazide
PubChem CID101307409
Molecular FormulaC42H66N4O6
Molecular Weight723.01 g/mol
Exact Mass722.50
IUPAC Name2-ethyl-1-N',9-N'-bis(2-hydroxy-5-octylbenzoyl)-8-methylnonanedihydrazide
SMILESCCCCCCCCc1ccc(O)c(C(=O)NNC(=O)C(C)CCCCCC(CC)C(=O)NNC(=O)c2cc(CCCCCCCC)ccc2O)c1
InChIInChI=1S/C42H66N4O6/c1-5-8-10-12-14-18-22-32-25-27-37(47)35(29-32)41(51)45-43-39(49)31(4)21-17-16-20-24-34(7-3)40(50)44-46-42(52)36-30-33(26-28-38(36)48)23-19-15-13-11-9-6-2/h25-31,34,47-48H,5-24H2,1-4H3,(H,43,49)(H,44,50)(H,45,51)(H,46,52)
InChIKeyUENQJUIKOQSQAY-UHFFFAOYSA-N
XLogP8.74
TPSA156.86 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500723.01
LogP ≤ 58.74
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',6-N'-bis(5-hexyl-2-hydroxybenzoyl)-2-methyl-5-pentylhexanedihydrazide
CID 101307169
2-butyl-5-ethyl-1-N',6-N'-bis(5-heptyl-2-hydroxybenzoyl)hexanedihydrazide
CID 101307317
2,7-diethyl-1-N',8-N'-bis(2-hydroxy-4-octylbenzoyl)octanedihydrazide
CID 101307436
2-butyl-1-N',5-N'-bis(2-hydroxy-5-octylbenzoyl)-4-propylpentanedihydrazide
CID 101307449
1-N',8-N'-bis(2-hydroxy-4-pentylbenzoyl)-2-methyl-7-propyloctanedihydrazide
CID 101307060
1-N',7-N'-bis(5-heptyl-2-hydroxybenzoyl)-2-pentylheptanedihydrazide
CID 101307249
1-N',3-N'-bis(2-hydroxy-5-pentylbenzoyl)-2-nonylpropanedihydrazide
CID 101307001
2-butyl-5-ethyl-1-N',6-N'-bis(2-hydroxy-4-pentylbenzoyl)hexanedihydrazide
CID 101307084
2,7-diethyl-1-N',8-N'-bis(2-hydroxybenzoyl)octanedihydrazide
CID 101305999
2-butyl-1-N',7-N'-bis(2-heptyl-6-hydroxybenzoyl)-6-methylheptanedihydrazide
CID 101307290
2-ethyl-1-N',5-N'-bis(2-hydroxy-3-octylbenzoyl)-4-pentylpentanedihydrazide
CID 101307423
2-heptyl-1-N',5-N'-bis(2-hydroxybenzoyl)pentanedihydrazide
CID 101305980

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-N',9-N'-bis(2-hydroxy-5-octylbenzoyl)-8-methylnonanedihydrazide?
The IUPAC name of 2-ethyl-1-N',9-N'-bis(2-hydroxy-5-octylbenzoyl)-8-methylnonanedihydrazide (CID 101307409) is 2-ethyl-1-N',9-N'-bis(2-hydroxy-5-octylbenzoyl)-8-methylnonanedihydrazide.
What is the SMILES notation for 2-ethyl-1-N',9-N'-bis(2-hydroxy-5-octylbenzoyl)-8-methylnonanedihydrazide?
The canonical SMILES for 2-ethyl-1-N',9-N'-bis(2-hydroxy-5-octylbenzoyl)-8-methylnonanedihydrazide is CCCCCCCCc1ccc(O)c(C(=O)NNC(=O)C(C)CCCCCC(CC)C(=O)NNC(=O)c2cc(CCCCCCCC)ccc2O)c1.
What is the InChIKey of 2-ethyl-1-N',9-N'-bis(2-hydroxy-5-octylbenzoyl)-8-methylnonanedihydrazide?
The InChIKey is UENQJUIKOQSQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H66N4O6/c1-5-8-10-12-14-18-22-32-25-27-37(47)35(29-32)41(51)45-43-39(49)31(4)21-17-16-20-24-34(7-3)40(50)44-46-42(52)36-30-33(26-28-38(36)48)23-19-15-13-11-9-6-2/h25-31,34,47-48H,5-24H2,1-4H3,(H,43,49)(H,44,50)(H,45,51)(H,46,52).
What are the key properties of 2-ethyl-1-N',9-N'-bis(2-hydroxy-5-octylbenzoyl)-8-methylnonanedihydrazide?
2-ethyl-1-N',9-N'-bis(2-hydroxy-5-octylbenzoyl)-8-methylnonanedihydrazide has a molecular weight of 723.01 g/mol, XLogP of 8.74, 25 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-N',9-N'-bis(2-hydroxy-5-octylbenzoyl)-8-methylnonanedihydrazide is sourced from PubChem (CID 101307409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).