1-N',7-N'-bis(5-heptyl-2-hydroxybenzoyl)-2-pentylheptanedihydrazide

C40H62N4O6 — CID 101307249

IUPAC1-N',7-N'-bis(5-heptyl-2-hydroxybenzoyl)-2-pentylheptanedihydrazide
SMILESCCCCCCCc1ccc(O)c(C(=O)NNC(=O)CCCCC(CCCCC)C(=O)NNC(=O)c2cc(CCCCCCC)ccc2O)c1
InChIInChI=1S/C40H62N4O6/c1-4-7-10-12-15-19-30-24-26-35(45)33(28-30)39(49)43-41-37(47)23-18-17-22-32(21-14-9-6-3)38(48)42-44-40(50)34-29-31(25-27-36(34)46)20-16-13-11-8-5-2/h24-29,32,45-46H,4-23H2,1-3H3,(H,41,47)(H,42,48)(H,43,49)(H,44,50)
InChIKeyOJFGQCJGQUHYRF-UHFFFAOYSA-N
MW694.96 g/mol
LogP8.10
Rot. Bonds24

About 1-N',7-N'-bis(5-heptyl-2-hydroxybenzoyl)-2-pentylheptanedihydrazide

1-N',7-N'-bis(5-heptyl-2-hydroxybenzoyl)-2-pentylheptanedihydrazide (PubChem CID 101307249) has the molecular formula C40H62N4O6 and a molecular weight of 694.96 g/mol. Its IUPAC name is 1-N',7-N'-bis(5-heptyl-2-hydroxybenzoyl)-2-pentylheptanedihydrazide.

Molecular Properties

Compound Name1-N',7-N'-bis(5-heptyl-2-hydroxybenzoyl)-2-pentylheptanedihydrazide
PubChem CID101307249
Molecular FormulaC40H62N4O6
Molecular Weight694.96 g/mol
Exact Mass694.47
IUPAC Name1-N',7-N'-bis(5-heptyl-2-hydroxybenzoyl)-2-pentylheptanedihydrazide
SMILESCCCCCCCc1ccc(O)c(C(=O)NNC(=O)CCCCC(CCCCC)C(=O)NNC(=O)c2cc(CCCCCCC)ccc2O)c1
InChIInChI=1S/C40H62N4O6/c1-4-7-10-12-15-19-30-24-26-35(45)33(28-30)39(49)43-41-37(47)23-18-17-22-32(21-14-9-6-3)38(48)42-44-40(50)34-29-31(25-27-36(34)46)20-16-13-11-8-5-2/h24-29,32,45-46H,4-23H2,1-3H3,(H,41,47)(H,42,48)(H,43,49)(H,44,50)
InChIKeyOJFGQCJGQUHYRF-UHFFFAOYSA-N
XLogP8.10
TPSA156.86 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500694.96
LogP ≤ 58.10
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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Frequently Asked Questions

What is the IUPAC name of 1-N',7-N'-bis(5-heptyl-2-hydroxybenzoyl)-2-pentylheptanedihydrazide?
The IUPAC name of 1-N',7-N'-bis(5-heptyl-2-hydroxybenzoyl)-2-pentylheptanedihydrazide (CID 101307249) is 1-N',7-N'-bis(5-heptyl-2-hydroxybenzoyl)-2-pentylheptanedihydrazide.
What is the SMILES notation for 1-N',7-N'-bis(5-heptyl-2-hydroxybenzoyl)-2-pentylheptanedihydrazide?
The canonical SMILES for 1-N',7-N'-bis(5-heptyl-2-hydroxybenzoyl)-2-pentylheptanedihydrazide is CCCCCCCc1ccc(O)c(C(=O)NNC(=O)CCCCC(CCCCC)C(=O)NNC(=O)c2cc(CCCCCCC)ccc2O)c1.
What is the InChIKey of 1-N',7-N'-bis(5-heptyl-2-hydroxybenzoyl)-2-pentylheptanedihydrazide?
The InChIKey is OJFGQCJGQUHYRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H62N4O6/c1-4-7-10-12-15-19-30-24-26-35(45)33(28-30)39(49)43-41-37(47)23-18-17-22-32(21-14-9-6-3)38(48)42-44-40(50)34-29-31(25-27-36(34)46)20-16-13-11-8-5-2/h24-29,32,45-46H,4-23H2,1-3H3,(H,41,47)(H,42,48)(H,43,49)(H,44,50).
What are the key properties of 1-N',7-N'-bis(5-heptyl-2-hydroxybenzoyl)-2-pentylheptanedihydrazide?
1-N',7-N'-bis(5-heptyl-2-hydroxybenzoyl)-2-pentylheptanedihydrazide has a molecular weight of 694.96 g/mol, XLogP of 8.10, 24 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(5-heptyl-2-hydroxybenzoyl)-2-pentylheptanedihydrazide is sourced from PubChem (CID 101307249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).