2-butyl-1-N',7-N'-bis(2-heptyl-6-hydroxybenzoyl)-6-methylheptanedihydrazide

C40H62N4O6 — CID 101307290

IUPAC2-butyl-1-N',7-N'-bis(2-heptyl-6-hydroxybenzoyl)-6-methylheptanedihydrazide
SMILESCCCCCCCc1cccc(O)c1C(=O)NNC(=O)C(C)CCCC(CCCC)C(=O)NNC(=O)c1c(O)cccc1CCCCCCC
InChIInChI=1S/C40H62N4O6/c1-5-8-11-13-15-22-30-24-18-27-33(45)35(30)39(49)43-41-37(47)29(4)20-17-26-32(21-10-7-3)38(48)42-44-40(50)36-31(25-19-28-34(36)46)23-16-14-12-9-6-2/h18-19,24-25,27-29,32,45-46H,5-17,20-23,26H2,1-4H3,(H,41,47)(H,42,48)(H,43,49)(H,44,50)
InChIKeyUAYWBXCIIBAGDA-UHFFFAOYSA-N
MW694.96 g/mol
LogP7.96
Rot. Bonds23

About 2-butyl-1-N',7-N'-bis(2-heptyl-6-hydroxybenzoyl)-6-methylheptanedihydrazide

2-butyl-1-N',7-N'-bis(2-heptyl-6-hydroxybenzoyl)-6-methylheptanedihydrazide (PubChem CID 101307290) has the molecular formula C40H62N4O6 and a molecular weight of 694.96 g/mol. Its IUPAC name is 2-butyl-1-N',7-N'-bis(2-heptyl-6-hydroxybenzoyl)-6-methylheptanedihydrazide.

Molecular Properties

Compound Name2-butyl-1-N',7-N'-bis(2-heptyl-6-hydroxybenzoyl)-6-methylheptanedihydrazide
PubChem CID101307290
Molecular FormulaC40H62N4O6
Molecular Weight694.96 g/mol
Exact Mass694.47
IUPAC Name2-butyl-1-N',7-N'-bis(2-heptyl-6-hydroxybenzoyl)-6-methylheptanedihydrazide
SMILESCCCCCCCc1cccc(O)c1C(=O)NNC(=O)C(C)CCCC(CCCC)C(=O)NNC(=O)c1c(O)cccc1CCCCCCC
InChIInChI=1S/C40H62N4O6/c1-5-8-11-13-15-22-30-24-18-27-33(45)35(30)39(49)43-41-37(47)29(4)20-17-26-32(21-10-7-3)38(48)42-44-40(50)36-31(25-19-28-34(36)46)23-16-14-12-9-6-2/h18-19,24-25,27-29,32,45-46H,5-17,20-23,26H2,1-4H3,(H,41,47)(H,42,48)(H,43,49)(H,44,50)
InChIKeyUAYWBXCIIBAGDA-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

1-N',8-N'-bis(2-butyl-6-hydroxybenzoyl)-2-methyl-7-propyloctanedihydrazide
CID 101306069
2-heptyl-1-N',5-N'-bis(2-hexyl-6-hydroxybenzoyl)pentanedihydrazide
CID 101307126
1-N',7-N'-bis(2-hexyl-6-hydroxybenzoyl)-2-pentylheptanedihydrazide
CID 101307134
2-ethyl-1-N',7-N'-bis(2-hydroxy-3-pentylbenzoyl)-6-propylheptanedihydrazide
CID 101307087
2-ethyl-2-heptyl-1-N',3-N'-bis(2-hydroxy-6-pentylbenzoyl)propanedihydrazide
CID 101307074
1-N',8-N'-bis(2-hydroxy-4-pentylbenzoyl)-2-methyl-7-propyloctanedihydrazide
CID 101307060
1-N',6-N'-bis(5-hexyl-2-hydroxybenzoyl)-2-methyl-5-pentylhexanedihydrazide
CID 101307169
1-N',7-N'-bis(3-heptyl-2-hydroxybenzoyl)-2-pentylheptanedihydrazide
CID 101307247
2-ethyl-1-N',9-N'-bis(2-hydroxy-5-octylbenzoyl)-8-methylnonanedihydrazide
CID 101307409
2-ethyl-1-N',5-N'-bis(2-hydroxy-3-octylbenzoyl)-4-pentylpentanedihydrazide
CID 101307423
1-N',9-N'-bis(3-hexyl-2-hydroxybenzoyl)-2-propylnonanedihydrazide
CID 101307139
2-hydroxy-6-octylbenzoic acid
CID 14298684

Frequently Asked Questions

What is the IUPAC name of 2-butyl-1-N',7-N'-bis(2-heptyl-6-hydroxybenzoyl)-6-methylheptanedihydrazide?
The IUPAC name of 2-butyl-1-N',7-N'-bis(2-heptyl-6-hydroxybenzoyl)-6-methylheptanedihydrazide (CID 101307290) is 2-butyl-1-N',7-N'-bis(2-heptyl-6-hydroxybenzoyl)-6-methylheptanedihydrazide.
What is the SMILES notation for 2-butyl-1-N',7-N'-bis(2-heptyl-6-hydroxybenzoyl)-6-methylheptanedihydrazide?
The canonical SMILES for 2-butyl-1-N',7-N'-bis(2-heptyl-6-hydroxybenzoyl)-6-methylheptanedihydrazide is CCCCCCCc1cccc(O)c1C(=O)NNC(=O)C(C)CCCC(CCCC)C(=O)NNC(=O)c1c(O)cccc1CCCCCCC.
What is the InChIKey of 2-butyl-1-N',7-N'-bis(2-heptyl-6-hydroxybenzoyl)-6-methylheptanedihydrazide?
The InChIKey is UAYWBXCIIBAGDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H62N4O6/c1-5-8-11-13-15-22-30-24-18-27-33(45)35(30)39(49)43-41-37(47)29(4)20-17-26-32(21-10-7-3)38(48)42-44-40(50)36-31(25-19-28-34(36)46)23-16-14-12-9-6-2/h18-19,24-25,27-29,32,45-46H,5-17,20-23,26H2,1-4H3,(H,41,47)(H,42,48)(H,43,49)(H,44,50).
What are the key properties of 2-butyl-1-N',7-N'-bis(2-heptyl-6-hydroxybenzoyl)-6-methylheptanedihydrazide?
2-butyl-1-N',7-N'-bis(2-heptyl-6-hydroxybenzoyl)-6-methylheptanedihydrazide 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-1-N',7-N'-bis(2-heptyl-6-hydroxybenzoyl)-6-methylheptanedihydrazide is sourced from PubChem (CID 101307290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).