octyl 3-[(E)-[(E)-[amino(octylsulfanyl)methylidene]hydrazinylidene]methyl]-2-hydroxybenzoate

C25H41N3O3S — CID 135557867

IUPACoctyl 3-[(E)-[(E)-[amino(octylsulfanyl)methylidene]hydrazinylidene]methyl]-2-hydroxybenzoate
SMILESCCCCCCCCOC(=O)c1cccc(/C=N/N=C(\N)SCCCCCCCC)c1O
InChIInChI=1S/C25H41N3O3S/c1-3-5-7-9-11-13-18-31-24(30)22-17-15-16-21(23(22)29)20-27-28-25(26)32-19-14-12-10-8-6-4-2/h15-17,20,29H,3-14,18-19H2,1-2H3,(H2,26,28)/b27-20+
InChIKeyUIECIHKBTYAGNG-NHFJDJAPSA-N
MW463.69 g/mol
LogP6.65
Rot. Bonds17

About octyl 3-[(E)-[(E)-[amino(octylsulfanyl)methylidene]hydrazinylidene]methyl]-2-hydroxybenzoate

octyl 3-[(E)-[(E)-[amino(octylsulfanyl)methylidene]hydrazinylidene]methyl]-2-hydroxybenzoate (PubChem CID 135557867) has the molecular formula C25H41N3O3S and a molecular weight of 463.69 g/mol. Its IUPAC name is octyl 3-[(E)-[(E)-[amino(octylsulfanyl)methylidene]hydrazinylidene]methyl]-2-hydroxybenzoate.

Molecular Properties

Compound Nameoctyl 3-[(E)-[(E)-[amino(octylsulfanyl)methylidene]hydrazinylidene]methyl]-2-hydroxybenzoate
PubChem CID135557867
Molecular FormulaC25H41N3O3S
Molecular Weight463.69 g/mol
Exact Mass463.29
IUPAC Nameoctyl 3-[(E)-[(E)-[amino(octylsulfanyl)methylidene]hydrazinylidene]methyl]-2-hydroxybenzoate
SMILESCCCCCCCCOC(=O)c1cccc(/C=N/N=C(\N)SCCCCCCCC)c1O
InChIInChI=1S/C25H41N3O3S/c1-3-5-7-9-11-13-18-31-24(30)22-17-15-16-21(23(22)29)20-27-28-25(26)32-19-14-12-10-8-6-4-2/h15-17,20,29H,3-14,18-19H2,1-2H3,(H2,26,28)/b27-20+
InChIKeyUIECIHKBTYAGNG-NHFJDJAPSA-N
XLogP6.65
TPSA97.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.69
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[[(Z)-[amino(pentylsulfanyl)methylidene]hydrazinylidene]methyl]-2-hydroxybenzoic acid;hydrochloride
CID 172932162
hexadecyl 2,3-dihydroxybenzoate
CID 14177662
pentadecyl 2,3-dihydroxybenzoate
CID 154094059
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
diicosyl benzene-1,2-dicarboxylate
CID 22491819
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
ditridecyl benzene-1,2-dicarboxylate
CID 8379
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868
icosyl 2-hydroxybenzoate
CID 19044963
hexyl 2-hydroxybenzoate
CID 22629

Frequently Asked Questions

What is the IUPAC name of octyl 3-[(E)-[(E)-[amino(octylsulfanyl)methylidene]hydrazinylidene]methyl]-2-hydroxybenzoate?
The IUPAC name of octyl 3-[(E)-[(E)-[amino(octylsulfanyl)methylidene]hydrazinylidene]methyl]-2-hydroxybenzoate (CID 135557867) is octyl 3-[(E)-[(E)-[amino(octylsulfanyl)methylidene]hydrazinylidene]methyl]-2-hydroxybenzoate.
What is the SMILES notation for octyl 3-[(E)-[(E)-[amino(octylsulfanyl)methylidene]hydrazinylidene]methyl]-2-hydroxybenzoate?
The canonical SMILES for octyl 3-[(E)-[(E)-[amino(octylsulfanyl)methylidene]hydrazinylidene]methyl]-2-hydroxybenzoate is CCCCCCCCOC(=O)c1cccc(/C=N/N=C(\N)SCCCCCCCC)c1O.
What is the InChIKey of octyl 3-[(E)-[(E)-[amino(octylsulfanyl)methylidene]hydrazinylidene]methyl]-2-hydroxybenzoate?
The InChIKey is UIECIHKBTYAGNG-NHFJDJAPSA-N. The full InChI is InChI=1S/C25H41N3O3S/c1-3-5-7-9-11-13-18-31-24(30)22-17-15-16-21(23(22)29)20-27-28-25(26)32-19-14-12-10-8-6-4-2/h15-17,20,29H,3-14,18-19H2,1-2H3,(H2,26,28)/b27-20+.
What are the key properties of octyl 3-[(E)-[(E)-[amino(octylsulfanyl)methylidene]hydrazinylidene]methyl]-2-hydroxybenzoate?
octyl 3-[(E)-[(E)-[amino(octylsulfanyl)methylidene]hydrazinylidene]methyl]-2-hydroxybenzoate has a molecular weight of 463.69 g/mol, XLogP of 6.65, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 3-[(E)-[(E)-[amino(octylsulfanyl)methylidene]hydrazinylidene]methyl]-2-hydroxybenzoate is sourced from PubChem (CID 135557867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).