1-N',9-N'-bis(3-hexyl-2-hydroxybenzoyl)-2-propylnonanedihydrazide

C38H58N4O6 — CID 101307139

IUPAC1-N',9-N'-bis(3-hexyl-2-hydroxybenzoyl)-2-propylnonanedihydrazide
SMILESCCCCCCc1cccc(C(=O)NNC(=O)CCCCCCC(CCC)C(=O)NNC(=O)c2cccc(CCCCCC)c2O)c1O
InChIInChI=1S/C38H58N4O6/c1-4-7-9-13-20-28-23-17-25-31(34(28)44)37(47)41-39-33(43)27-16-12-11-15-22-30(19-6-3)36(46)40-42-38(48)32-26-18-24-29(35(32)45)21-14-10-8-5-2/h17-18,23-26,30,44-45H,4-16,19-22,27H2,1-3H3,(H,39,43)(H,40,46)(H,41,47)(H,42,48)
InChIKeyHKXNTOWFJFKPTC-UHFFFAOYSA-N
MW666.90 g/mol
LogP7.32
Rot. Bonds22

About 1-N',9-N'-bis(3-hexyl-2-hydroxybenzoyl)-2-propylnonanedihydrazide

1-N',9-N'-bis(3-hexyl-2-hydroxybenzoyl)-2-propylnonanedihydrazide (PubChem CID 101307139) has the molecular formula C38H58N4O6 and a molecular weight of 666.90 g/mol. Its IUPAC name is 1-N',9-N'-bis(3-hexyl-2-hydroxybenzoyl)-2-propylnonanedihydrazide.

Molecular Properties

Compound Name1-N',9-N'-bis(3-hexyl-2-hydroxybenzoyl)-2-propylnonanedihydrazide
PubChem CID101307139
Molecular FormulaC38H58N4O6
Molecular Weight666.90 g/mol
Exact Mass666.44
IUPAC Name1-N',9-N'-bis(3-hexyl-2-hydroxybenzoyl)-2-propylnonanedihydrazide
SMILESCCCCCCc1cccc(C(=O)NNC(=O)CCCCCCC(CCC)C(=O)NNC(=O)c2cccc(CCCCCC)c2O)c1O
InChIInChI=1S/C38H58N4O6/c1-4-7-9-13-20-28-23-17-25-31(34(28)44)37(47)41-39-33(43)27-16-12-11-15-22-30(19-6-3)36(46)40-42-38(48)32-26-18-24-29(35(32)45)21-14-10-8-5-2/h17-18,23-26,30,44-45H,4-16,19-22,27H2,1-3H3,(H,39,43)(H,40,46)(H,41,47)(H,42,48)
InChIKeyHKXNTOWFJFKPTC-UHFFFAOYSA-N
XLogP7.32
TPSA156.86 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500666.90
LogP ≤ 57.32
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

1-N',7-N'-bis(3-heptyl-2-hydroxybenzoyl)-2-pentylheptanedihydrazide
CID 101307247
2-ethyl-1-N',7-N'-bis(2-hydroxy-3-pentylbenzoyl)-6-propylheptanedihydrazide
CID 101307087
1-N',7-N'-bis(2-hexyl-6-hydroxybenzoyl)-2-pentylheptanedihydrazide
CID 101307134
2-ethyl-1-N',5-N'-bis(2-hydroxy-3-octylbenzoyl)-4-pentylpentanedihydrazide
CID 101307423
2-butyl-1-N',5-N'-bis(3-butyl-2-hydroxybenzoyl)-4-propylpentanedihydrazide
CID 101306110
2-butyl-1-N',8-N'-bis(2-hydroxybenzoyl)octanedihydrazide
CID 86028913
1-N',8-N'-bis(3-butyl-2-hydroxybenzoyl)-2,7-diethyloctanedihydrazide
CID 101306098
2-heptyl-1-N',5-N'-bis(2-hexyl-6-hydroxybenzoyl)pentanedihydrazide
CID 101307126
2-heptyl-1-N',5-N'-bis(2-hydroxybenzoyl)pentanedihydrazide
CID 101305980
1-N',7-N'-bis(5-heptyl-2-hydroxybenzoyl)-2-pentylheptanedihydrazide
CID 101307249
1-N',8-N'-bis(2-butyl-6-hydroxybenzoyl)-2-methyl-7-propyloctanedihydrazide
CID 101306069
2-butyl-1-N',7-N'-bis(2-heptyl-6-hydroxybenzoyl)-6-methylheptanedihydrazide
CID 101307290

Frequently Asked Questions

What is the IUPAC name of 1-N',9-N'-bis(3-hexyl-2-hydroxybenzoyl)-2-propylnonanedihydrazide?
The IUPAC name of 1-N',9-N'-bis(3-hexyl-2-hydroxybenzoyl)-2-propylnonanedihydrazide (CID 101307139) is 1-N',9-N'-bis(3-hexyl-2-hydroxybenzoyl)-2-propylnonanedihydrazide.
What is the SMILES notation for 1-N',9-N'-bis(3-hexyl-2-hydroxybenzoyl)-2-propylnonanedihydrazide?
The canonical SMILES for 1-N',9-N'-bis(3-hexyl-2-hydroxybenzoyl)-2-propylnonanedihydrazide is CCCCCCc1cccc(C(=O)NNC(=O)CCCCCCC(CCC)C(=O)NNC(=O)c2cccc(CCCCCC)c2O)c1O.
What is the InChIKey of 1-N',9-N'-bis(3-hexyl-2-hydroxybenzoyl)-2-propylnonanedihydrazide?
The InChIKey is HKXNTOWFJFKPTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H58N4O6/c1-4-7-9-13-20-28-23-17-25-31(34(28)44)37(47)41-39-33(43)27-16-12-11-15-22-30(19-6-3)36(46)40-42-38(48)32-26-18-24-29(35(32)45)21-14-10-8-5-2/h17-18,23-26,30,44-45H,4-16,19-22,27H2,1-3H3,(H,39,43)(H,40,46)(H,41,47)(H,42,48).
What are the key properties of 1-N',9-N'-bis(3-hexyl-2-hydroxybenzoyl)-2-propylnonanedihydrazide?
1-N',9-N'-bis(3-hexyl-2-hydroxybenzoyl)-2-propylnonanedihydrazide has a molecular weight of 666.90 g/mol, XLogP of 7.32, 22 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N',9-N'-bis(3-hexyl-2-hydroxybenzoyl)-2-propylnonanedihydrazide is sourced from PubChem (CID 101307139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).