5-butyl-N'-[3-[3-[2-(5-butyl-2-hydroxybenzoyl)hydrazinyl]-3-oxopropyl]sulfanylpropanoyl]-2-hydroxybenzohydrazide

C28H38N4O6S — CID 101311019

IUPAC5-butyl-N'-[3-[3-[2-(5-butyl-2-hydroxybenzoyl)hydrazinyl]-3-oxopropyl]sulfanylpropanoyl]-2-hydroxybenzohydrazide
SMILESCCCCc1ccc(O)c(C(=O)NNC(=O)CCSCCC(=O)NNC(=O)c2cc(CCCC)ccc2O)c1
InChIInChI=1S/C28H38N4O6S/c1-3-5-7-19-9-11-23(33)21(17-19)27(37)31-29-25(35)13-15-39-16-14-26(36)30-32-28(38)22-18-20(8-6-4-2)10-12-24(22)34/h9-12,17-18,33-34H,3-8,13-16H2,1-2H3,(H,29,35)(H,30,36)(H,31,37)(H,32,38)
InChIKeyZIQNKEIFCBWYLD-UHFFFAOYSA-N
MW558.70 g/mol
LogP3.52
Rot. Bonds14

About 5-butyl-N'-[3-[3-[2-(5-butyl-2-hydroxybenzoyl)hydrazinyl]-3-oxopropyl]sulfanylpropanoyl]-2-hydroxybenzohydrazide

5-butyl-N'-[3-[3-[2-(5-butyl-2-hydroxybenzoyl)hydrazinyl]-3-oxopropyl]sulfanylpropanoyl]-2-hydroxybenzohydrazide (PubChem CID 101311019) has the molecular formula C28H38N4O6S and a molecular weight of 558.70 g/mol. Its IUPAC name is 5-butyl-N'-[3-[3-[2-(5-butyl-2-hydroxybenzoyl)hydrazinyl]-3-oxopropyl]sulfanylpropanoyl]-2-hydroxybenzohydrazide.

Molecular Properties

Compound Name5-butyl-N'-[3-[3-[2-(5-butyl-2-hydroxybenzoyl)hydrazinyl]-3-oxopropyl]sulfanylpropanoyl]-2-hydroxybenzohydrazide
PubChem CID101311019
Molecular FormulaC28H38N4O6S
Molecular Weight558.70 g/mol
Exact Mass558.25
IUPAC Name5-butyl-N'-[3-[3-[2-(5-butyl-2-hydroxybenzoyl)hydrazinyl]-3-oxopropyl]sulfanylpropanoyl]-2-hydroxybenzohydrazide
SMILESCCCCc1ccc(O)c(C(=O)NNC(=O)CCSCCC(=O)NNC(=O)c2cc(CCCC)ccc2O)c1
InChIInChI=1S/C28H38N4O6S/c1-3-5-7-19-9-11-23(33)21(17-19)27(37)31-29-25(35)13-15-39-16-14-26(36)30-32-28(38)22-18-20(8-6-4-2)10-12-24(22)34/h9-12,17-18,33-34H,3-8,13-16H2,1-2H3,(H,29,35)(H,30,36)(H,31,37)(H,32,38)
InChIKeyZIQNKEIFCBWYLD-UHFFFAOYSA-N
XLogP3.52
TPSA156.86 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.70
LogP ≤ 53.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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',7-N'-bis(5-heptyl-2-hydroxybenzoyl)-2-pentylheptanedihydrazide
CID 101307249
N'-(4-butylbenzoyl)-5-[[3-[[(4-butylbenzoyl)amino]carbamoyl]-4-hydroxyphenyl]methyl]-2-hydroxybenzohydrazide
CID 101304313
1-N',3-N'-bis(2-hydroxy-5-pentylbenzoyl)-2-nonylpropanedihydrazide
CID 101307001
2-butyl-1-N',5-N'-bis(2-hydroxy-5-octylbenzoyl)-4-propylpentanedihydrazide
CID 101307449
2-butyl-5-ethyl-1-N',6-N'-bis(5-heptyl-2-hydroxybenzoyl)hexanedihydrazide
CID 101307317
5-heptyl-N-[2-[(5-heptyl-2-hydroxybenzoyl)amino]phenyl]-2-hydroxybenzamide
CID 101305952
2-hydroxy-5-pentyl-N-phenylbenzamide
CID 69463997
1-N',6-N'-bis(5-hexyl-2-hydroxybenzoyl)-2-methyl-5-pentylhexanedihydrazide
CID 101307169
1-(2-hydroxy-5-nonylphenyl)ethanone
CID 10869095
5-ethyl-2-hydroxy-N'-(2-hydroxybenzoyl)benzohydrazide
CID 60611924
methyl 5-dodecyl-2-hydroxybenzoate
CID 11834197
methyl 5-hexyl-2-hydroxybenzoate
CID 13329493

Frequently Asked Questions

What is the IUPAC name of 5-butyl-N'-[3-[3-[2-(5-butyl-2-hydroxybenzoyl)hydrazinyl]-3-oxopropyl]sulfanylpropanoyl]-2-hydroxybenzohydrazide?
The IUPAC name of 5-butyl-N'-[3-[3-[2-(5-butyl-2-hydroxybenzoyl)hydrazinyl]-3-oxopropyl]sulfanylpropanoyl]-2-hydroxybenzohydrazide (CID 101311019) is 5-butyl-N'-[3-[3-[2-(5-butyl-2-hydroxybenzoyl)hydrazinyl]-3-oxopropyl]sulfanylpropanoyl]-2-hydroxybenzohydrazide.
What is the SMILES notation for 5-butyl-N'-[3-[3-[2-(5-butyl-2-hydroxybenzoyl)hydrazinyl]-3-oxopropyl]sulfanylpropanoyl]-2-hydroxybenzohydrazide?
The canonical SMILES for 5-butyl-N'-[3-[3-[2-(5-butyl-2-hydroxybenzoyl)hydrazinyl]-3-oxopropyl]sulfanylpropanoyl]-2-hydroxybenzohydrazide is CCCCc1ccc(O)c(C(=O)NNC(=O)CCSCCC(=O)NNC(=O)c2cc(CCCC)ccc2O)c1.
What is the InChIKey of 5-butyl-N'-[3-[3-[2-(5-butyl-2-hydroxybenzoyl)hydrazinyl]-3-oxopropyl]sulfanylpropanoyl]-2-hydroxybenzohydrazide?
The InChIKey is ZIQNKEIFCBWYLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O6S/c1-3-5-7-19-9-11-23(33)21(17-19)27(37)31-29-25(35)13-15-39-16-14-26(36)30-32-28(38)22-18-20(8-6-4-2)10-12-24(22)34/h9-12,17-18,33-34H,3-8,13-16H2,1-2H3,(H,29,35)(H,30,36)(H,31,37)(H,32,38).
What are the key properties of 5-butyl-N'-[3-[3-[2-(5-butyl-2-hydroxybenzoyl)hydrazinyl]-3-oxopropyl]sulfanylpropanoyl]-2-hydroxybenzohydrazide?
5-butyl-N'-[3-[3-[2-(5-butyl-2-hydroxybenzoyl)hydrazinyl]-3-oxopropyl]sulfanylpropanoyl]-2-hydroxybenzohydrazide has a molecular weight of 558.70 g/mol, XLogP of 3.52, 14 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-N'-[3-[3-[2-(5-butyl-2-hydroxybenzoyl)hydrazinyl]-3-oxopropyl]sulfanylpropanoyl]-2-hydroxybenzohydrazide is sourced from PubChem (CID 101311019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).