2-heptyl-1-N',4-N'-bis(2-hydroxybenzoyl)-3-methylbutanedihydrazide

C26H34N4O6 — CID 101305987

IUPAC2-heptyl-1-N',4-N'-bis(2-hydroxybenzoyl)-3-methylbutanedihydrazide
SMILESCCCCCCCC(C(=O)NNC(=O)c1ccccc1O)C(C)C(=O)NNC(=O)c1ccccc1O
InChIInChI=1S/C26H34N4O6/c1-3-4-5-6-7-12-18(24(34)28-30-26(36)20-14-9-11-16-22(20)32)17(2)23(33)27-29-25(35)19-13-8-10-15-21(19)31/h8-11,13-18,31-32H,3-7,12H2,1-2H3,(H,27,33)(H,28,34)(H,29,35)(H,30,36)
InChIKeyCTOWLACKZLNCSJ-UHFFFAOYSA-N
MW498.58 g/mol
LogP2.93
Rot. Bonds11

About 2-heptyl-1-N',4-N'-bis(2-hydroxybenzoyl)-3-methylbutanedihydrazide

2-heptyl-1-N',4-N'-bis(2-hydroxybenzoyl)-3-methylbutanedihydrazide (PubChem CID 101305987) has the molecular formula C26H34N4O6 and a molecular weight of 498.58 g/mol. Its IUPAC name is 2-heptyl-1-N',4-N'-bis(2-hydroxybenzoyl)-3-methylbutanedihydrazide.

Molecular Properties

Compound Name2-heptyl-1-N',4-N'-bis(2-hydroxybenzoyl)-3-methylbutanedihydrazide
PubChem CID101305987
Molecular FormulaC26H34N4O6
Molecular Weight498.58 g/mol
Exact Mass498.25
IUPAC Name2-heptyl-1-N',4-N'-bis(2-hydroxybenzoyl)-3-methylbutanedihydrazide
SMILESCCCCCCCC(C(=O)NNC(=O)c1ccccc1O)C(C)C(=O)NNC(=O)c1ccccc1O
InChIInChI=1S/C26H34N4O6/c1-3-4-5-6-7-12-18(24(34)28-30-26(36)20-14-9-11-16-22(20)32)17(2)23(33)27-29-25(35)19-13-8-10-15-21(19)31/h8-11,13-18,31-32H,3-7,12H2,1-2H3,(H,27,33)(H,28,34)(H,29,35)(H,30,36)
InChIKeyCTOWLACKZLNCSJ-UHFFFAOYSA-N
XLogP2.93
TPSA156.86 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.58
LogP ≤ 52.93
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-hydroxybenzoyl)pentanedihydrazide
CID 101305980
2,7-diethyl-1-N',8-N'-bis(2-hydroxybenzoyl)octanedihydrazide
CID 101305999
2-butyl-1-N',8-N'-bis(2-hydroxybenzoyl)octanedihydrazide
CID 86028913
2-hydroxy-N-(4-sulfanylhexadecyl)benzamide
CID 88819148
N'-(4-hexoxybenzoyl)-2-hydroxybenzohydrazide
CID 5223816
5-hexadecoxy-2-hydroxy-N'-(2-hydroxybenzoyl)benzohydrazide
CID 20557169
1-N',3-N'-bis(2-hydroxy-5-pentylbenzoyl)-2-nonylpropanedihydrazide
CID 101307001
2-hydroxy-N'-propanoylbenzohydrazide
CID 15893878
N-(2-ethylhexyl)-2-hydroxybenzamide
CID 66524068
2-ethyl-1-N',5-N'-bis(2-hydroxy-3-octylbenzoyl)-4-pentylpentanedihydrazide
CID 101307423
2,7-diethyl-1-N',8-N'-bis(2-hydroxy-4-octylbenzoyl)octanedihydrazide
CID 101307436
docosane;2-hydroxybenzoic acid
CID 161423500

Frequently Asked Questions

What is the IUPAC name of 2-heptyl-1-N',4-N'-bis(2-hydroxybenzoyl)-3-methylbutanedihydrazide?
The IUPAC name of 2-heptyl-1-N',4-N'-bis(2-hydroxybenzoyl)-3-methylbutanedihydrazide (CID 101305987) is 2-heptyl-1-N',4-N'-bis(2-hydroxybenzoyl)-3-methylbutanedihydrazide.
What is the SMILES notation for 2-heptyl-1-N',4-N'-bis(2-hydroxybenzoyl)-3-methylbutanedihydrazide?
The canonical SMILES for 2-heptyl-1-N',4-N'-bis(2-hydroxybenzoyl)-3-methylbutanedihydrazide is CCCCCCCC(C(=O)NNC(=O)c1ccccc1O)C(C)C(=O)NNC(=O)c1ccccc1O.
What is the InChIKey of 2-heptyl-1-N',4-N'-bis(2-hydroxybenzoyl)-3-methylbutanedihydrazide?
The InChIKey is CTOWLACKZLNCSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O6/c1-3-4-5-6-7-12-18(24(34)28-30-26(36)20-14-9-11-16-22(20)32)17(2)23(33)27-29-25(35)19-13-8-10-15-21(19)31/h8-11,13-18,31-32H,3-7,12H2,1-2H3,(H,27,33)(H,28,34)(H,29,35)(H,30,36).
What are the key properties of 2-heptyl-1-N',4-N'-bis(2-hydroxybenzoyl)-3-methylbutanedihydrazide?
2-heptyl-1-N',4-N'-bis(2-hydroxybenzoyl)-3-methylbutanedihydrazide has a molecular weight of 498.58 g/mol, XLogP of 2.93, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptyl-1-N',4-N'-bis(2-hydroxybenzoyl)-3-methylbutanedihydrazide is sourced from PubChem (CID 101305987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).