1-N',7-N'-bis(2-hexyl-6-hydroxybenzoyl)-2-pentylheptanedihydrazide

C38H58N4O6 — CID 101307134

IUPAC1-N',7-N'-bis(2-hexyl-6-hydroxybenzoyl)-2-pentylheptanedihydrazide
SMILESCCCCCCc1cccc(O)c1C(=O)NNC(=O)CCCCC(CCCCC)C(=O)NNC(=O)c1c(O)cccc1CCCCCC
InChIInChI=1S/C38H58N4O6/c1-4-7-10-13-19-28-23-17-25-31(43)34(28)37(47)41-39-33(45)27-16-15-22-30(21-12-9-6-3)36(46)40-42-38(48)35-29(20-14-11-8-5-2)24-18-26-32(35)44/h17-18,23-26,30,43-44H,4-16,19-22,27H2,1-3H3,(H,39,45)(H,40,46)(H,41,47)(H,42,48)
InChIKeyBFAFXDMKBREJOY-UHFFFAOYSA-N
MW666.90 g/mol
LogP7.32
Rot. Bonds22

About 1-N',7-N'-bis(2-hexyl-6-hydroxybenzoyl)-2-pentylheptanedihydrazide

1-N',7-N'-bis(2-hexyl-6-hydroxybenzoyl)-2-pentylheptanedihydrazide (PubChem CID 101307134) has the molecular formula C38H58N4O6 and a molecular weight of 666.90 g/mol. Its IUPAC name is 1-N',7-N'-bis(2-hexyl-6-hydroxybenzoyl)-2-pentylheptanedihydrazide.

Molecular Properties

Compound Name1-N',7-N'-bis(2-hexyl-6-hydroxybenzoyl)-2-pentylheptanedihydrazide
PubChem CID101307134
Molecular FormulaC38H58N4O6
Molecular Weight666.90 g/mol
Exact Mass666.44
IUPAC Name1-N',7-N'-bis(2-hexyl-6-hydroxybenzoyl)-2-pentylheptanedihydrazide
SMILESCCCCCCc1cccc(O)c1C(=O)NNC(=O)CCCCC(CCCCC)C(=O)NNC(=O)c1c(O)cccc1CCCCCC
InChIInChI=1S/C38H58N4O6/c1-4-7-10-13-19-28-23-17-25-31(43)34(28)37(47)41-39-33(45)27-16-15-22-30(21-12-9-6-3)36(46)40-42-38(48)35-29(20-14-11-8-5-2)24-18-26-32(35)44/h17-18,23-26,30,43-44H,4-16,19-22,27H2,1-3H3,(H,39,45)(H,40,46)(H,41,47)(H,42,48)
InChIKeyBFAFXDMKBREJOY-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

2-heptyl-1-N',5-N'-bis(2-hexyl-6-hydroxybenzoyl)pentanedihydrazide
CID 101307126
1-N',7-N'-bis(3-heptyl-2-hydroxybenzoyl)-2-pentylheptanedihydrazide
CID 101307247
1-N',9-N'-bis(3-hexyl-2-hydroxybenzoyl)-2-propylnonanedihydrazide
CID 101307139
2-butyl-1-N',7-N'-bis(2-heptyl-6-hydroxybenzoyl)-6-methylheptanedihydrazide
CID 101307290
1-N',8-N'-bis(2-butyl-6-hydroxybenzoyl)-2-methyl-7-propyloctanedihydrazide
CID 101306069
2-butyl-1-N',8-N'-bis(2-hydroxybenzoyl)octanedihydrazide
CID 86028913
1-N',7-N'-bis(5-heptyl-2-hydroxybenzoyl)-2-pentylheptanedihydrazide
CID 101307249
2-heptyl-1-N',5-N'-bis(2-hydroxybenzoyl)pentanedihydrazide
CID 101305980
2-ethyl-1-N',5-N'-bis(2-hydroxy-3-octylbenzoyl)-4-pentylpentanedihydrazide
CID 101307423
2-ethyl-2-heptyl-1-N',3-N'-bis(2-hydroxy-6-pentylbenzoyl)propanedihydrazide
CID 101307074
2-hydroxy-N-methoxy-6-pentylbenzamide
CID 153372426
2-ethyl-1-N',7-N'-bis(2-hydroxy-3-pentylbenzoyl)-6-propylheptanedihydrazide
CID 101307087

Frequently Asked Questions

What is the IUPAC name of 1-N',7-N'-bis(2-hexyl-6-hydroxybenzoyl)-2-pentylheptanedihydrazide?
The IUPAC name of 1-N',7-N'-bis(2-hexyl-6-hydroxybenzoyl)-2-pentylheptanedihydrazide (CID 101307134) is 1-N',7-N'-bis(2-hexyl-6-hydroxybenzoyl)-2-pentylheptanedihydrazide.
What is the SMILES notation for 1-N',7-N'-bis(2-hexyl-6-hydroxybenzoyl)-2-pentylheptanedihydrazide?
The canonical SMILES for 1-N',7-N'-bis(2-hexyl-6-hydroxybenzoyl)-2-pentylheptanedihydrazide is CCCCCCc1cccc(O)c1C(=O)NNC(=O)CCCCC(CCCCC)C(=O)NNC(=O)c1c(O)cccc1CCCCCC.
What is the InChIKey of 1-N',7-N'-bis(2-hexyl-6-hydroxybenzoyl)-2-pentylheptanedihydrazide?
The InChIKey is BFAFXDMKBREJOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H58N4O6/c1-4-7-10-13-19-28-23-17-25-31(43)34(28)37(47)41-39-33(45)27-16-15-22-30(21-12-9-6-3)36(46)40-42-38(48)35-29(20-14-11-8-5-2)24-18-26-32(35)44/h17-18,23-26,30,43-44H,4-16,19-22,27H2,1-3H3,(H,39,45)(H,40,46)(H,41,47)(H,42,48).
What are the key properties of 1-N',7-N'-bis(2-hexyl-6-hydroxybenzoyl)-2-pentylheptanedihydrazide?
1-N',7-N'-bis(2-hexyl-6-hydroxybenzoyl)-2-pentylheptanedihydrazide 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',7-N'-bis(2-hexyl-6-hydroxybenzoyl)-2-pentylheptanedihydrazide is sourced from PubChem (CID 101307134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).