4-[(methyldisulfanyl)-[2-(7-methyl-2-oxooct-5-ynoxy)ethoxy]methyl]-N-(4-methylpentyl)benzamide

C26H39NO4S2 — CID 163413309

IUPAC4-[(methyldisulfanyl)-[2-(7-methyl-2-oxooct-5-ynoxy)ethoxy]methyl]-N-(4-methylpentyl)benzamide
SMILESCSSC(OCCOCC(=O)CCC#CC(C)C)c1ccc(C(=O)NCCCC(C)C)cc1
InChIInChI=1S/C26H39NO4S2/c1-20(2)9-6-7-11-24(28)19-30-17-18-31-26(33-32-5)23-14-12-22(13-15-23)25(29)27-16-8-10-21(3)4/h12-15,20-21,26H,7-8,10-11,16-19H2,1-5H3,(H,27,29)
InChIKeyKDMGYRBJLKYXOY-UHFFFAOYSA-N
MW493.74 g/mol
LogP5.90
Rot. Bonds16

About 4-[(methyldisulfanyl)-[2-(7-methyl-2-oxooct-5-ynoxy)ethoxy]methyl]-N-(4-methylpentyl)benzamide

4-[(methyldisulfanyl)-[2-(7-methyl-2-oxooct-5-ynoxy)ethoxy]methyl]-N-(4-methylpentyl)benzamide (PubChem CID 163413309) has the molecular formula C26H39NO4S2 and a molecular weight of 493.74 g/mol. Its IUPAC name is 4-[(methyldisulfanyl)-[2-(7-methyl-2-oxooct-5-ynoxy)ethoxy]methyl]-N-(4-methylpentyl)benzamide.

Molecular Properties

Compound Name4-[(methyldisulfanyl)-[2-(7-methyl-2-oxooct-5-ynoxy)ethoxy]methyl]-N-(4-methylpentyl)benzamide
PubChem CID163413309
Molecular FormulaC26H39NO4S2
Molecular Weight493.74 g/mol
Exact Mass493.23
IUPAC Name4-[(methyldisulfanyl)-[2-(7-methyl-2-oxooct-5-ynoxy)ethoxy]methyl]-N-(4-methylpentyl)benzamide
SMILESCSSC(OCCOCC(=O)CCC#CC(C)C)c1ccc(C(=O)NCCCC(C)C)cc1
InChIInChI=1S/C26H39NO4S2/c1-20(2)9-6-7-11-24(28)19-30-17-18-31-26(33-32-5)23-14-12-22(13-15-23)25(29)27-16-8-10-21(3)4/h12-15,20-21,26H,7-8,10-11,16-19H2,1-5H3,(H,27,29)
InChIKeyKDMGYRBJLKYXOY-UHFFFAOYSA-N
XLogP5.90
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.74
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(methyldisulfanyl)-[2-(7-methyl-2-oxooct-5-ynoxy)ethoxy]methyl]-N-(4-methylpentyl)benzamide?
The IUPAC name of 4-[(methyldisulfanyl)-[2-(7-methyl-2-oxooct-5-ynoxy)ethoxy]methyl]-N-(4-methylpentyl)benzamide (CID 163413309) is 4-[(methyldisulfanyl)-[2-(7-methyl-2-oxooct-5-ynoxy)ethoxy]methyl]-N-(4-methylpentyl)benzamide.
What is the SMILES notation for 4-[(methyldisulfanyl)-[2-(7-methyl-2-oxooct-5-ynoxy)ethoxy]methyl]-N-(4-methylpentyl)benzamide?
The canonical SMILES for 4-[(methyldisulfanyl)-[2-(7-methyl-2-oxooct-5-ynoxy)ethoxy]methyl]-N-(4-methylpentyl)benzamide is CSSC(OCCOCC(=O)CCC#CC(C)C)c1ccc(C(=O)NCCCC(C)C)cc1.
What is the InChIKey of 4-[(methyldisulfanyl)-[2-(7-methyl-2-oxooct-5-ynoxy)ethoxy]methyl]-N-(4-methylpentyl)benzamide?
The InChIKey is KDMGYRBJLKYXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39NO4S2/c1-20(2)9-6-7-11-24(28)19-30-17-18-31-26(33-32-5)23-14-12-22(13-15-23)25(29)27-16-8-10-21(3)4/h12-15,20-21,26H,7-8,10-11,16-19H2,1-5H3,(H,27,29).
What are the key properties of 4-[(methyldisulfanyl)-[2-(7-methyl-2-oxooct-5-ynoxy)ethoxy]methyl]-N-(4-methylpentyl)benzamide?
4-[(methyldisulfanyl)-[2-(7-methyl-2-oxooct-5-ynoxy)ethoxy]methyl]-N-(4-methylpentyl)benzamide has a molecular weight of 493.74 g/mol, XLogP of 5.90, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(methyldisulfanyl)-[2-(7-methyl-2-oxooct-5-ynoxy)ethoxy]methyl]-N-(4-methylpentyl)benzamide is sourced from PubChem (CID 163413309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).