1-N',6-N'-bis(5-hexyl-2-hydroxybenzoyl)-2-methyl-5-pentylhexanedihydrazide

C38H58N4O6 — CID 101307169

IUPAC1-N',6-N'-bis(5-hexyl-2-hydroxybenzoyl)-2-methyl-5-pentylhexanedihydrazide
SMILESCCCCCCc1ccc(O)c(C(=O)NNC(=O)C(C)CCC(CCCCC)C(=O)NNC(=O)c2cc(CCCCCC)ccc2O)c1
InChIInChI=1S/C38H58N4O6/c1-5-8-11-14-16-28-20-23-33(43)31(25-28)37(47)41-39-35(45)27(4)19-22-30(18-13-10-7-3)36(46)40-42-38(48)32-26-29(21-24-34(32)44)17-15-12-9-6-2/h20-21,23-27,30,43-44H,5-19,22H2,1-4H3,(H,39,45)(H,40,46)(H,41,47)(H,42,48)
InChIKeyAOPAPXQQHNPYQX-UHFFFAOYSA-N
MW666.90 g/mol
LogP7.18
Rot. Bonds21

About 1-N',6-N'-bis(5-hexyl-2-hydroxybenzoyl)-2-methyl-5-pentylhexanedihydrazide

1-N',6-N'-bis(5-hexyl-2-hydroxybenzoyl)-2-methyl-5-pentylhexanedihydrazide (PubChem CID 101307169) has the molecular formula C38H58N4O6 and a molecular weight of 666.90 g/mol. Its IUPAC name is 1-N',6-N'-bis(5-hexyl-2-hydroxybenzoyl)-2-methyl-5-pentylhexanedihydrazide.

Molecular Properties

Compound Name1-N',6-N'-bis(5-hexyl-2-hydroxybenzoyl)-2-methyl-5-pentylhexanedihydrazide
PubChem CID101307169
Molecular FormulaC38H58N4O6
Molecular Weight666.90 g/mol
Exact Mass666.44
IUPAC Name1-N',6-N'-bis(5-hexyl-2-hydroxybenzoyl)-2-methyl-5-pentylhexanedihydrazide
SMILESCCCCCCc1ccc(O)c(C(=O)NNC(=O)C(C)CCC(CCCCC)C(=O)NNC(=O)c2cc(CCCCCC)ccc2O)c1
InChIInChI=1S/C38H58N4O6/c1-5-8-11-14-16-28-20-23-33(43)31(25-28)37(47)41-39-35(45)27(4)19-22-30(18-13-10-7-3)36(46)40-42-38(48)32-26-29(21-24-34(32)44)17-15-12-9-6-2/h20-21,23-27,30,43-44H,5-19,22H2,1-4H3,(H,39,45)(H,40,46)(H,41,47)(H,42,48)
InChIKeyAOPAPXQQHNPYQX-UHFFFAOYSA-N
XLogP7.18
TPSA156.86 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500666.90
LogP ≤ 57.18
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',9-N'-bis(2-hydroxy-5-octylbenzoyl)-8-methylnonanedihydrazide
CID 101307409
2-butyl-5-ethyl-1-N',6-N'-bis(5-heptyl-2-hydroxybenzoyl)hexanedihydrazide
CID 101307317
1-N',7-N'-bis(5-heptyl-2-hydroxybenzoyl)-2-pentylheptanedihydrazide
CID 101307249
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',3-N'-bis(2-hydroxy-5-pentylbenzoyl)-2-nonylpropanedihydrazide
CID 101307001
2,7-diethyl-1-N',8-N'-bis(2-hydroxy-4-octylbenzoyl)octanedihydrazide
CID 101307436
2-butyl-5-ethyl-1-N',6-N'-bis(2-hydroxy-4-pentylbenzoyl)hexanedihydrazide
CID 101307084
2-heptyl-1-N',5-N'-bis(2-hydroxybenzoyl)pentanedihydrazide
CID 101305980
2-butyl-1-N',7-N'-bis(2-heptyl-6-hydroxybenzoyl)-6-methylheptanedihydrazide
CID 101307290
5-heptyl-N-[2-[(5-heptyl-2-hydroxybenzoyl)amino]phenyl]-2-hydroxybenzamide
CID 101305952
1-(2-hydroxy-5-nonylphenyl)ethanone
CID 10869095

Frequently Asked Questions

What is the IUPAC name of 1-N',6-N'-bis(5-hexyl-2-hydroxybenzoyl)-2-methyl-5-pentylhexanedihydrazide?
The IUPAC name of 1-N',6-N'-bis(5-hexyl-2-hydroxybenzoyl)-2-methyl-5-pentylhexanedihydrazide (CID 101307169) is 1-N',6-N'-bis(5-hexyl-2-hydroxybenzoyl)-2-methyl-5-pentylhexanedihydrazide.
What is the SMILES notation for 1-N',6-N'-bis(5-hexyl-2-hydroxybenzoyl)-2-methyl-5-pentylhexanedihydrazide?
The canonical SMILES for 1-N',6-N'-bis(5-hexyl-2-hydroxybenzoyl)-2-methyl-5-pentylhexanedihydrazide is CCCCCCc1ccc(O)c(C(=O)NNC(=O)C(C)CCC(CCCCC)C(=O)NNC(=O)c2cc(CCCCCC)ccc2O)c1.
What is the InChIKey of 1-N',6-N'-bis(5-hexyl-2-hydroxybenzoyl)-2-methyl-5-pentylhexanedihydrazide?
The InChIKey is AOPAPXQQHNPYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H58N4O6/c1-5-8-11-14-16-28-20-23-33(43)31(25-28)37(47)41-39-35(45)27(4)19-22-30(18-13-10-7-3)36(46)40-42-38(48)32-26-29(21-24-34(32)44)17-15-12-9-6-2/h20-21,23-27,30,43-44H,5-19,22H2,1-4H3,(H,39,45)(H,40,46)(H,41,47)(H,42,48).
What are the key properties of 1-N',6-N'-bis(5-hexyl-2-hydroxybenzoyl)-2-methyl-5-pentylhexanedihydrazide?
1-N',6-N'-bis(5-hexyl-2-hydroxybenzoyl)-2-methyl-5-pentylhexanedihydrazide has a molecular weight of 666.90 g/mol, XLogP of 7.18, 21 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N',6-N'-bis(5-hexyl-2-hydroxybenzoyl)-2-methyl-5-pentylhexanedihydrazide is sourced from PubChem (CID 101307169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).