N-(8-methoxy-3,3,6,6-tetramethyloctyl)-3-(pyridin-2-yldisulfanyl)propanamide

C21H36N2O2S2 — CID 123332520

IUPACN-(8-methoxy-3,3,6,6-tetramethyloctyl)-3-(pyridin-2-yldisulfanyl)propanamide
SMILESCOCCC(C)(C)CCC(C)(C)CCNC(=O)CCSSc1ccccn1
InChIInChI=1S/C21H36N2O2S2/c1-20(2,10-11-21(3,4)13-16-25-5)12-15-22-18(24)9-17-26-27-19-8-6-7-14-23-19/h6-8,14H,9-13,15-17H2,1-5H3,(H,22,24)
InChIKeyAXDVRDJPRZJQAE-UHFFFAOYSA-N
MW412.67 g/mol
LogP5.59
Rot. Bonds14

About N-(8-methoxy-3,3,6,6-tetramethyloctyl)-3-(pyridin-2-yldisulfanyl)propanamide

N-(8-methoxy-3,3,6,6-tetramethyloctyl)-3-(pyridin-2-yldisulfanyl)propanamide (PubChem CID 123332520) has the molecular formula C21H36N2O2S2 and a molecular weight of 412.67 g/mol. Its IUPAC name is N-(8-methoxy-3,3,6,6-tetramethyloctyl)-3-(pyridin-2-yldisulfanyl)propanamide.

Molecular Properties

Compound NameN-(8-methoxy-3,3,6,6-tetramethyloctyl)-3-(pyridin-2-yldisulfanyl)propanamide
PubChem CID123332520
Molecular FormulaC21H36N2O2S2
Molecular Weight412.67 g/mol
Exact Mass412.22
IUPAC NameN-(8-methoxy-3,3,6,6-tetramethyloctyl)-3-(pyridin-2-yldisulfanyl)propanamide
SMILESCOCCC(C)(C)CCC(C)(C)CCNC(=O)CCSSc1ccccn1
InChIInChI=1S/C21H36N2O2S2/c1-20(2,10-11-21(3,4)13-16-25-5)12-15-22-18(24)9-17-26-27-19-8-6-7-14-23-19/h6-8,14H,9-13,15-17H2,1-5H3,(H,22,24)
InChIKeyAXDVRDJPRZJQAE-UHFFFAOYSA-N
XLogP5.59
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.67
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(8-methoxy-3,3,6,6-tetramethyloctyl)-3-(pyridin-2-yldisulfanyl)propanamide?
The IUPAC name of N-(8-methoxy-3,3,6,6-tetramethyloctyl)-3-(pyridin-2-yldisulfanyl)propanamide (CID 123332520) is N-(8-methoxy-3,3,6,6-tetramethyloctyl)-3-(pyridin-2-yldisulfanyl)propanamide.
What is the SMILES notation for N-(8-methoxy-3,3,6,6-tetramethyloctyl)-3-(pyridin-2-yldisulfanyl)propanamide?
The canonical SMILES for N-(8-methoxy-3,3,6,6-tetramethyloctyl)-3-(pyridin-2-yldisulfanyl)propanamide is COCCC(C)(C)CCC(C)(C)CCNC(=O)CCSSc1ccccn1.
What is the InChIKey of N-(8-methoxy-3,3,6,6-tetramethyloctyl)-3-(pyridin-2-yldisulfanyl)propanamide?
The InChIKey is AXDVRDJPRZJQAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N2O2S2/c1-20(2,10-11-21(3,4)13-16-25-5)12-15-22-18(24)9-17-26-27-19-8-6-7-14-23-19/h6-8,14H,9-13,15-17H2,1-5H3,(H,22,24).
What are the key properties of N-(8-methoxy-3,3,6,6-tetramethyloctyl)-3-(pyridin-2-yldisulfanyl)propanamide?
N-(8-methoxy-3,3,6,6-tetramethyloctyl)-3-(pyridin-2-yldisulfanyl)propanamide has a molecular weight of 412.67 g/mol, XLogP of 5.59, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-methoxy-3,3,6,6-tetramethyloctyl)-3-(pyridin-2-yldisulfanyl)propanamide is sourced from PubChem (CID 123332520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).