2-butyl-5-ethyl-1-N',6-N'-bis(5-heptyl-2-hydroxybenzoyl)hexanedihydrazide

C40H62N4O6 — CID 101307317

IUPAC2-butyl-5-ethyl-1-N',6-N'-bis(5-heptyl-2-hydroxybenzoyl)hexanedihydrazide
SMILESCCCCCCCc1ccc(O)c(C(=O)NNC(=O)C(CC)CCC(CCCC)C(=O)NNC(=O)c2cc(CCCCCCC)ccc2O)c1
InChIInChI=1S/C40H62N4O6/c1-5-9-12-14-16-18-29-21-25-35(45)33(27-29)39(49)43-41-37(47)31(8-4)23-24-32(20-11-7-3)38(48)42-44-40(50)34-28-30(22-26-36(34)46)19-17-15-13-10-6-2/h21-22,25-28,31-32,45-46H,5-20,23-24H2,1-4H3,(H,41,47)(H,42,48)(H,43,49)(H,44,50)
InChIKeyYKRVISCVBLBJIP-UHFFFAOYSA-N
MW694.96 g/mol
LogP7.96
Rot. Bonds23

About 2-butyl-5-ethyl-1-N',6-N'-bis(5-heptyl-2-hydroxybenzoyl)hexanedihydrazide

2-butyl-5-ethyl-1-N',6-N'-bis(5-heptyl-2-hydroxybenzoyl)hexanedihydrazide (PubChem CID 101307317) has the molecular formula C40H62N4O6 and a molecular weight of 694.96 g/mol. Its IUPAC name is 2-butyl-5-ethyl-1-N',6-N'-bis(5-heptyl-2-hydroxybenzoyl)hexanedihydrazide.

Molecular Properties

Compound Name2-butyl-5-ethyl-1-N',6-N'-bis(5-heptyl-2-hydroxybenzoyl)hexanedihydrazide
PubChem CID101307317
Molecular FormulaC40H62N4O6
Molecular Weight694.96 g/mol
Exact Mass694.47
IUPAC Name2-butyl-5-ethyl-1-N',6-N'-bis(5-heptyl-2-hydroxybenzoyl)hexanedihydrazide
SMILESCCCCCCCc1ccc(O)c(C(=O)NNC(=O)C(CC)CCC(CCCC)C(=O)NNC(=O)c2cc(CCCCCCC)ccc2O)c1
InChIInChI=1S/C40H62N4O6/c1-5-9-12-14-16-18-29-21-25-35(45)33(27-29)39(49)43-41-37(47)31(8-4)23-24-32(20-11-7-3)38(48)42-44-40(50)34-28-30(22-26-36(34)46)19-17-15-13-10-6-2/h21-22,25-28,31-32,45-46H,5-20,23-24H2,1-4H3,(H,41,47)(H,42,48)(H,43,49)(H,44,50)
InChIKeyYKRVISCVBLBJIP-UHFFFAOYSA-N
XLogP7.96
TPSA156.86 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500694.96
LogP ≤ 57.96
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(2-hydroxy-4-pentylbenzoyl)hexanedihydrazide
CID 101307084
2-butyl-1-N',5-N'-bis(2-hydroxy-5-octylbenzoyl)-4-propylpentanedihydrazide
CID 101307449
1-N',6-N'-bis(5-hexyl-2-hydroxybenzoyl)-2-methyl-5-pentylhexanedihydrazide
CID 101307169
1-N',7-N'-bis(5-heptyl-2-hydroxybenzoyl)-2-pentylheptanedihydrazide
CID 101307249
2,7-diethyl-1-N',8-N'-bis(2-hydroxy-4-octylbenzoyl)octanedihydrazide
CID 101307436
1-N',3-N'-bis(2-hydroxy-5-pentylbenzoyl)-2-nonylpropanedihydrazide
CID 101307001
1-N',8-N'-bis(2-hydroxy-4-pentylbenzoyl)-2-methyl-7-propyloctanedihydrazide
CID 101307060
2-ethyl-1-N',7-N'-bis(2-hydroxy-3-pentylbenzoyl)-6-propylheptanedihydrazide
CID 101307087
2,7-diethyl-1-N',8-N'-bis(2-hydroxybenzoyl)octanedihydrazide
CID 101305999
N'-[5-[[3-[[(3,5-diheptyl-4-hydroxybenzoyl)amino]carbamoyl]-4-hydroxyphenyl]methyl]-2-hydroxybenzoyl]-3,5-diheptyl-4-hydroxybenzohydrazide
CID 101304325
5-heptyl-N-[2-[(5-heptyl-2-hydroxybenzoyl)amino]phenyl]-2-hydroxybenzamide
CID 101305952

Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-ethyl-1-N',6-N'-bis(5-heptyl-2-hydroxybenzoyl)hexanedihydrazide?
The IUPAC name of 2-butyl-5-ethyl-1-N',6-N'-bis(5-heptyl-2-hydroxybenzoyl)hexanedihydrazide (CID 101307317) is 2-butyl-5-ethyl-1-N',6-N'-bis(5-heptyl-2-hydroxybenzoyl)hexanedihydrazide.
What is the SMILES notation for 2-butyl-5-ethyl-1-N',6-N'-bis(5-heptyl-2-hydroxybenzoyl)hexanedihydrazide?
The canonical SMILES for 2-butyl-5-ethyl-1-N',6-N'-bis(5-heptyl-2-hydroxybenzoyl)hexanedihydrazide is CCCCCCCc1ccc(O)c(C(=O)NNC(=O)C(CC)CCC(CCCC)C(=O)NNC(=O)c2cc(CCCCCCC)ccc2O)c1.
What is the InChIKey of 2-butyl-5-ethyl-1-N',6-N'-bis(5-heptyl-2-hydroxybenzoyl)hexanedihydrazide?
The InChIKey is YKRVISCVBLBJIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H62N4O6/c1-5-9-12-14-16-18-29-21-25-35(45)33(27-29)39(49)43-41-37(47)31(8-4)23-24-32(20-11-7-3)38(48)42-44-40(50)34-28-30(22-26-36(34)46)19-17-15-13-10-6-2/h21-22,25-28,31-32,45-46H,5-20,23-24H2,1-4H3,(H,41,47)(H,42,48)(H,43,49)(H,44,50).
What are the key properties of 2-butyl-5-ethyl-1-N',6-N'-bis(5-heptyl-2-hydroxybenzoyl)hexanedihydrazide?
2-butyl-5-ethyl-1-N',6-N'-bis(5-heptyl-2-hydroxybenzoyl)hexanedihydrazide has a molecular weight of 694.96 g/mol, XLogP of 7.96, 23 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-ethyl-1-N',6-N'-bis(5-heptyl-2-hydroxybenzoyl)hexanedihydrazide is sourced from PubChem (CID 101307317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).