1-N',3-N'-bis(2-hydroxy-5-pentylbenzoyl)-2-nonylpropanedihydrazide

C36H54N4O6 — CID 101307001

IUPAC1-N',3-N'-bis(2-hydroxy-5-pentylbenzoyl)-2-nonylpropanedihydrazide
SMILESCCCCCCCCCC(C(=O)NNC(=O)c1cc(CCCCC)ccc1O)C(=O)NNC(=O)c1cc(CCCCC)ccc1O
InChIInChI=1S/C36H54N4O6/c1-4-7-10-11-12-13-16-19-28(33(43)37-39-35(45)29-24-26(17-14-8-5-2)20-22-31(29)41)34(44)38-40-36(46)30-25-27(18-15-9-6-3)21-23-32(30)42/h20-25,28,41-42H,4-19H2,1-3H3,(H,37,43)(H,38,44)(H,39,45)(H,40,46)
InChIKeySZPRTGPZOVSBSN-UHFFFAOYSA-N
MW638.85 g/mol
LogP6.54
Rot. Bonds20

About 1-N',3-N'-bis(2-hydroxy-5-pentylbenzoyl)-2-nonylpropanedihydrazide

1-N',3-N'-bis(2-hydroxy-5-pentylbenzoyl)-2-nonylpropanedihydrazide (PubChem CID 101307001) has the molecular formula C36H54N4O6 and a molecular weight of 638.85 g/mol. Its IUPAC name is 1-N',3-N'-bis(2-hydroxy-5-pentylbenzoyl)-2-nonylpropanedihydrazide.

Molecular Properties

Compound Name1-N',3-N'-bis(2-hydroxy-5-pentylbenzoyl)-2-nonylpropanedihydrazide
PubChem CID101307001
Molecular FormulaC36H54N4O6
Molecular Weight638.85 g/mol
Exact Mass638.40
IUPAC Name1-N',3-N'-bis(2-hydroxy-5-pentylbenzoyl)-2-nonylpropanedihydrazide
SMILESCCCCCCCCCC(C(=O)NNC(=O)c1cc(CCCCC)ccc1O)C(=O)NNC(=O)c1cc(CCCCC)ccc1O
InChIInChI=1S/C36H54N4O6/c1-4-7-10-11-12-13-16-19-28(33(43)37-39-35(45)29-24-26(17-14-8-5-2)20-22-31(29)41)34(44)38-40-36(46)30-25-27(18-15-9-6-3)21-23-32(30)42/h20-25,28,41-42H,4-19H2,1-3H3,(H,37,43)(H,38,44)(H,39,45)(H,40,46)
InChIKeySZPRTGPZOVSBSN-UHFFFAOYSA-N
XLogP6.54
TPSA156.86 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500638.85
LogP ≤ 56.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
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-ethyl-1-N',9-N'-bis(2-hydroxy-5-octylbenzoyl)-8-methylnonanedihydrazide
CID 101307409
2,7-diethyl-1-N',8-N'-bis(2-hydroxy-4-octylbenzoyl)octanedihydrazide
CID 101307436
5-heptyl-N-[2-[(5-heptyl-2-hydroxybenzoyl)amino]phenyl]-2-hydroxybenzamide
CID 101305952
1-(2-hydroxy-5-nonylphenyl)ethanone
CID 10869095
methyl 5-hexyl-2-hydroxybenzoate
CID 13329493
methyl 5-dodecyl-2-hydroxybenzoate
CID 11834197
2-butyl-5-ethyl-1-N',6-N'-bis(2-hydroxy-4-pentylbenzoyl)hexanedihydrazide
CID 101307084
1-N',8-N'-bis(2-hydroxy-4-pentylbenzoyl)-2-methyl-7-propyloctanedihydrazide
CID 101307060

Frequently Asked Questions

What is the IUPAC name of 1-N',3-N'-bis(2-hydroxy-5-pentylbenzoyl)-2-nonylpropanedihydrazide?
The IUPAC name of 1-N',3-N'-bis(2-hydroxy-5-pentylbenzoyl)-2-nonylpropanedihydrazide (CID 101307001) is 1-N',3-N'-bis(2-hydroxy-5-pentylbenzoyl)-2-nonylpropanedihydrazide.
What is the SMILES notation for 1-N',3-N'-bis(2-hydroxy-5-pentylbenzoyl)-2-nonylpropanedihydrazide?
The canonical SMILES for 1-N',3-N'-bis(2-hydroxy-5-pentylbenzoyl)-2-nonylpropanedihydrazide is CCCCCCCCCC(C(=O)NNC(=O)c1cc(CCCCC)ccc1O)C(=O)NNC(=O)c1cc(CCCCC)ccc1O.
What is the InChIKey of 1-N',3-N'-bis(2-hydroxy-5-pentylbenzoyl)-2-nonylpropanedihydrazide?
The InChIKey is SZPRTGPZOVSBSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H54N4O6/c1-4-7-10-11-12-13-16-19-28(33(43)37-39-35(45)29-24-26(17-14-8-5-2)20-22-31(29)41)34(44)38-40-36(46)30-25-27(18-15-9-6-3)21-23-32(30)42/h20-25,28,41-42H,4-19H2,1-3H3,(H,37,43)(H,38,44)(H,39,45)(H,40,46).
What are the key properties of 1-N',3-N'-bis(2-hydroxy-5-pentylbenzoyl)-2-nonylpropanedihydrazide?
1-N',3-N'-bis(2-hydroxy-5-pentylbenzoyl)-2-nonylpropanedihydrazide has a molecular weight of 638.85 g/mol, XLogP of 6.54, 20 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N',3-N'-bis(2-hydroxy-5-pentylbenzoyl)-2-nonylpropanedihydrazide is sourced from PubChem (CID 101307001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).