2-ethyl-2-heptyl-1-N',3-N'-bis(2-hydroxy-6-pentylbenzoyl)propanedihydrazide

C36H54N4O6 — CID 101307074

IUPAC2-ethyl-2-heptyl-1-N',3-N'-bis(2-hydroxy-6-pentylbenzoyl)propanedihydrazide
SMILESCCCCCCCC(CC)(C(=O)NNC(=O)c1c(O)cccc1CCCCC)C(=O)NNC(=O)c1c(O)cccc1CCCCC
InChIInChI=1S/C36H54N4O6/c1-5-9-12-13-16-25-36(8-4,34(45)39-37-32(43)30-26(19-14-10-6-2)21-17-23-28(30)41)35(46)40-38-33(44)31-27(20-15-11-7-3)22-18-24-29(31)42/h17-18,21-24,41-42H,5-16,19-20,25H2,1-4H3,(H,37,43)(H,38,44)(H,39,45)(H,40,46)
InChIKeyTZTLRMTZIISKAJ-UHFFFAOYSA-N
MW638.85 g/mol
LogP6.54
Rot. Bonds19

About 2-ethyl-2-heptyl-1-N',3-N'-bis(2-hydroxy-6-pentylbenzoyl)propanedihydrazide

2-ethyl-2-heptyl-1-N',3-N'-bis(2-hydroxy-6-pentylbenzoyl)propanedihydrazide (PubChem CID 101307074) has the molecular formula C36H54N4O6 and a molecular weight of 638.85 g/mol. Its IUPAC name is 2-ethyl-2-heptyl-1-N',3-N'-bis(2-hydroxy-6-pentylbenzoyl)propanedihydrazide.

Molecular Properties

Compound Name2-ethyl-2-heptyl-1-N',3-N'-bis(2-hydroxy-6-pentylbenzoyl)propanedihydrazide
PubChem CID101307074
Molecular FormulaC36H54N4O6
Molecular Weight638.85 g/mol
Exact Mass638.40
IUPAC Name2-ethyl-2-heptyl-1-N',3-N'-bis(2-hydroxy-6-pentylbenzoyl)propanedihydrazide
SMILESCCCCCCCC(CC)(C(=O)NNC(=O)c1c(O)cccc1CCCCC)C(=O)NNC(=O)c1c(O)cccc1CCCCC
InChIInChI=1S/C36H54N4O6/c1-5-9-12-13-16-25-36(8-4,34(45)39-37-32(43)30-26(19-14-10-6-2)21-17-23-28(30)41)35(46)40-38-33(44)31-27(20-15-11-7-3)22-18-24-29(31)42/h17-18,21-24,41-42H,5-16,19-20,25H2,1-4H3,(H,37,43)(H,38,44)(H,39,45)(H,40,46)
InChIKeyTZTLRMTZIISKAJ-UHFFFAOYSA-N
XLogP6.54
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 ≤ 56.54
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-hydroxy-6-octylbenzoic acid
CID 14298684
2-dodecyl-6-hydroxybenzoic acid
CID 10244659
2-hydroxy-N-methoxy-6-pentylbenzamide
CID 153372426
2-butyl-1-N',7-N'-bis(2-heptyl-6-hydroxybenzoyl)-6-methylheptanedihydrazide
CID 101307290
1-N',7-N'-bis(2-hexyl-6-hydroxybenzoyl)-2-pentylheptanedihydrazide
CID 101307134
2-heptyl-1-N',5-N'-bis(2-hexyl-6-hydroxybenzoyl)pentanedihydrazide
CID 101307126
2-butyl-1-N',3-N'-bis(2-hydroxy-4-pentylbenzoyl)-2-pentylpropanedihydrazide
CID 101307112
2-hydroxy-6-(12-oxoheptadecyl)benzoic acid
CID 146683504
acetic acid;3-pentadecylbenzene-1,2-diol
CID 67779350
2-butyl-1-N',3-N'-bis(4-butyl-2-hydroxybenzoyl)-2-pentylpropanedihydrazide
CID 101306119
1-N',8-N'-bis(2-butyl-6-hydroxybenzoyl)-2-methyl-7-propyloctanedihydrazide
CID 101306069
(2-hydroxy-6-nonylphenyl)phosphonic acid
CID 68580026

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-heptyl-1-N',3-N'-bis(2-hydroxy-6-pentylbenzoyl)propanedihydrazide?
The IUPAC name of 2-ethyl-2-heptyl-1-N',3-N'-bis(2-hydroxy-6-pentylbenzoyl)propanedihydrazide (CID 101307074) is 2-ethyl-2-heptyl-1-N',3-N'-bis(2-hydroxy-6-pentylbenzoyl)propanedihydrazide.
What is the SMILES notation for 2-ethyl-2-heptyl-1-N',3-N'-bis(2-hydroxy-6-pentylbenzoyl)propanedihydrazide?
The canonical SMILES for 2-ethyl-2-heptyl-1-N',3-N'-bis(2-hydroxy-6-pentylbenzoyl)propanedihydrazide is CCCCCCCC(CC)(C(=O)NNC(=O)c1c(O)cccc1CCCCC)C(=O)NNC(=O)c1c(O)cccc1CCCCC.
What is the InChIKey of 2-ethyl-2-heptyl-1-N',3-N'-bis(2-hydroxy-6-pentylbenzoyl)propanedihydrazide?
The InChIKey is TZTLRMTZIISKAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H54N4O6/c1-5-9-12-13-16-25-36(8-4,34(45)39-37-32(43)30-26(19-14-10-6-2)21-17-23-28(30)41)35(46)40-38-33(44)31-27(20-15-11-7-3)22-18-24-29(31)42/h17-18,21-24,41-42H,5-16,19-20,25H2,1-4H3,(H,37,43)(H,38,44)(H,39,45)(H,40,46).
What are the key properties of 2-ethyl-2-heptyl-1-N',3-N'-bis(2-hydroxy-6-pentylbenzoyl)propanedihydrazide?
2-ethyl-2-heptyl-1-N',3-N'-bis(2-hydroxy-6-pentylbenzoyl)propanedihydrazide has a molecular weight of 638.85 g/mol, XLogP of 6.54, 19 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-heptyl-1-N',3-N'-bis(2-hydroxy-6-pentylbenzoyl)propanedihydrazide is sourced from PubChem (CID 101307074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).