1-N',8-N'-bis(3-butyl-2-hydroxybenzoyl)-2,7-diethyloctanedihydrazide

C34H50N4O6 — CID 101306098

IUPAC1-N',8-N'-bis(3-butyl-2-hydroxybenzoyl)-2,7-diethyloctanedihydrazide
SMILESCCCCc1cccc(C(=O)NNC(=O)C(CC)CCCCC(CC)C(=O)NNC(=O)c2cccc(CCCC)c2O)c1O
InChIInChI=1S/C34H50N4O6/c1-5-9-15-25-19-13-21-27(29(25)39)33(43)37-35-31(41)23(7-3)17-11-12-18-24(8-4)32(42)36-38-34(44)28-22-14-20-26(30(28)40)16-10-6-2/h13-14,19-24,39-40H,5-12,15-18H2,1-4H3,(H,35,41)(H,36,42)(H,37,43)(H,38,44)
InChIKeyVMSGMUFSJAVKQY-UHFFFAOYSA-N
MW610.80 g/mol
LogP5.62
Rot. Bonds17

About 1-N',8-N'-bis(3-butyl-2-hydroxybenzoyl)-2,7-diethyloctanedihydrazide

1-N',8-N'-bis(3-butyl-2-hydroxybenzoyl)-2,7-diethyloctanedihydrazide (PubChem CID 101306098) has the molecular formula C34H50N4O6 and a molecular weight of 610.80 g/mol. Its IUPAC name is 1-N',8-N'-bis(3-butyl-2-hydroxybenzoyl)-2,7-diethyloctanedihydrazide.

Molecular Properties

Compound Name1-N',8-N'-bis(3-butyl-2-hydroxybenzoyl)-2,7-diethyloctanedihydrazide
PubChem CID101306098
Molecular FormulaC34H50N4O6
Molecular Weight610.80 g/mol
Exact Mass610.37
IUPAC Name1-N',8-N'-bis(3-butyl-2-hydroxybenzoyl)-2,7-diethyloctanedihydrazide
SMILESCCCCc1cccc(C(=O)NNC(=O)C(CC)CCCCC(CC)C(=O)NNC(=O)c2cccc(CCCC)c2O)c1O
InChIInChI=1S/C34H50N4O6/c1-5-9-15-25-19-13-21-27(29(25)39)33(43)37-35-31(41)23(7-3)17-11-12-18-24(8-4)32(42)36-38-34(44)28-22-14-20-26(30(28)40)16-10-6-2/h13-14,19-24,39-40H,5-12,15-18H2,1-4H3,(H,35,41)(H,36,42)(H,37,43)(H,38,44)
InChIKeyVMSGMUFSJAVKQY-UHFFFAOYSA-N
XLogP5.62
TPSA156.86 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500610.80
LogP ≤ 55.62
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-ethyl-1-N',5-N'-bis(2-hydroxy-3-octylbenzoyl)-4-pentylpentanedihydrazide
CID 101307423
2-ethyl-1-N',7-N'-bis(2-hydroxy-3-pentylbenzoyl)-6-propylheptanedihydrazide
CID 101307087
2-butyl-1-N',5-N'-bis(3-butyl-2-hydroxybenzoyl)-4-propylpentanedihydrazide
CID 101306110
1-N',7-N'-bis(3-heptyl-2-hydroxybenzoyl)-2-pentylheptanedihydrazide
CID 101307247
1-N',9-N'-bis(3-hexyl-2-hydroxybenzoyl)-2-propylnonanedihydrazide
CID 101307139
2,7-diethyl-1-N',8-N'-bis(2-hydroxybenzoyl)octanedihydrazide
CID 101305999
2,7-diethyl-1-N',8-N'-bis(2-hydroxy-4-octylbenzoyl)octanedihydrazide
CID 101307436
3-butyl-2-hydroxybenzoic acid
CID 18681512
1-N',8-N'-bis(2-butyl-6-hydroxybenzoyl)-2-methyl-7-propyloctanedihydrazide
CID 101306069
2-butyl-1-N',8-N'-bis(2-hydroxybenzoyl)octanedihydrazide
CID 86028913
2-heptyl-1-N',5-N'-bis(2-hydroxybenzoyl)pentanedihydrazide
CID 101305980
2-butyl-5-ethyl-1-N',6-N'-bis(2-hydroxy-4-pentylbenzoyl)hexanedihydrazide
CID 101307084

Frequently Asked Questions

What is the IUPAC name of 1-N',8-N'-bis(3-butyl-2-hydroxybenzoyl)-2,7-diethyloctanedihydrazide?
The IUPAC name of 1-N',8-N'-bis(3-butyl-2-hydroxybenzoyl)-2,7-diethyloctanedihydrazide (CID 101306098) is 1-N',8-N'-bis(3-butyl-2-hydroxybenzoyl)-2,7-diethyloctanedihydrazide.
What is the SMILES notation for 1-N',8-N'-bis(3-butyl-2-hydroxybenzoyl)-2,7-diethyloctanedihydrazide?
The canonical SMILES for 1-N',8-N'-bis(3-butyl-2-hydroxybenzoyl)-2,7-diethyloctanedihydrazide is CCCCc1cccc(C(=O)NNC(=O)C(CC)CCCCC(CC)C(=O)NNC(=O)c2cccc(CCCC)c2O)c1O.
What is the InChIKey of 1-N',8-N'-bis(3-butyl-2-hydroxybenzoyl)-2,7-diethyloctanedihydrazide?
The InChIKey is VMSGMUFSJAVKQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50N4O6/c1-5-9-15-25-19-13-21-27(29(25)39)33(43)37-35-31(41)23(7-3)17-11-12-18-24(8-4)32(42)36-38-34(44)28-22-14-20-26(30(28)40)16-10-6-2/h13-14,19-24,39-40H,5-12,15-18H2,1-4H3,(H,35,41)(H,36,42)(H,37,43)(H,38,44).
What are the key properties of 1-N',8-N'-bis(3-butyl-2-hydroxybenzoyl)-2,7-diethyloctanedihydrazide?
1-N',8-N'-bis(3-butyl-2-hydroxybenzoyl)-2,7-diethyloctanedihydrazide has a molecular weight of 610.80 g/mol, XLogP of 5.62, 17 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(3-butyl-2-hydroxybenzoyl)-2,7-diethyloctanedihydrazide is sourced from PubChem (CID 101306098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).