N-[2-(2-aminoethyldisulfanyl)ethyl]-7,7,8-trimethyl-6-oxononanamide

C16H32N2O2S2 — CID 59306057

IUPACN-[2-(2-aminoethyldisulfanyl)ethyl]-7,7,8-trimethyl-6-oxononanamide
SMILESCC(C)C(C)(C)C(=O)CCCCC(=O)NCCSSCCN
InChIInChI=1S/C16H32N2O2S2/c1-13(2)16(3,4)14(19)7-5-6-8-15(20)18-10-12-22-21-11-9-17/h13H,5-12,17H2,1-4H3,(H,18,20)
InChIKeyNIUNHXBAJNUKPP-UHFFFAOYSA-N
MW348.58 g/mol
LogP3.25
Rot. Bonds13

About N-[2-(2-aminoethyldisulfanyl)ethyl]-7,7,8-trimethyl-6-oxononanamide

N-[2-(2-aminoethyldisulfanyl)ethyl]-7,7,8-trimethyl-6-oxononanamide (PubChem CID 59306057) has the molecular formula C16H32N2O2S2 and a molecular weight of 348.58 g/mol. Its IUPAC name is N-[2-(2-aminoethyldisulfanyl)ethyl]-7,7,8-trimethyl-6-oxononanamide.

Molecular Properties

Compound NameN-[2-(2-aminoethyldisulfanyl)ethyl]-7,7,8-trimethyl-6-oxononanamide
PubChem CID59306057
Molecular FormulaC16H32N2O2S2
Molecular Weight348.58 g/mol
Exact Mass348.19
IUPAC NameN-[2-(2-aminoethyldisulfanyl)ethyl]-7,7,8-trimethyl-6-oxononanamide
SMILESCC(C)C(C)(C)C(=O)CCCCC(=O)NCCSSCCN
InChIInChI=1S/C16H32N2O2S2/c1-13(2)16(3,4)14(19)7-5-6-8-15(20)18-10-12-22-21-11-9-17/h13H,5-12,17H2,1-4H3,(H,18,20)
InChIKeyNIUNHXBAJNUKPP-UHFFFAOYSA-N
XLogP3.25
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.58
LogP ≤ 53.25
H-Bond Donors ≤ 52
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-[2-(2-aminoethyldisulfanyl)ethyl]-7,7,8-trimethyl-6-oxononanamide?
The IUPAC name of N-[2-(2-aminoethyldisulfanyl)ethyl]-7,7,8-trimethyl-6-oxononanamide (CID 59306057) is N-[2-(2-aminoethyldisulfanyl)ethyl]-7,7,8-trimethyl-6-oxononanamide.
What is the SMILES notation for N-[2-(2-aminoethyldisulfanyl)ethyl]-7,7,8-trimethyl-6-oxononanamide?
The canonical SMILES for N-[2-(2-aminoethyldisulfanyl)ethyl]-7,7,8-trimethyl-6-oxononanamide is CC(C)C(C)(C)C(=O)CCCCC(=O)NCCSSCCN.
What is the InChIKey of N-[2-(2-aminoethyldisulfanyl)ethyl]-7,7,8-trimethyl-6-oxononanamide?
The InChIKey is NIUNHXBAJNUKPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2O2S2/c1-13(2)16(3,4)14(19)7-5-6-8-15(20)18-10-12-22-21-11-9-17/h13H,5-12,17H2,1-4H3,(H,18,20).
What are the key properties of N-[2-(2-aminoethyldisulfanyl)ethyl]-7,7,8-trimethyl-6-oxononanamide?
N-[2-(2-aminoethyldisulfanyl)ethyl]-7,7,8-trimethyl-6-oxononanamide has a molecular weight of 348.58 g/mol, XLogP of 3.25, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-aminoethyldisulfanyl)ethyl]-7,7,8-trimethyl-6-oxononanamide is sourced from PubChem (CID 59306057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).