2-[2-(2-propylpentanoylamino)ethyldisulfanyl]ethyl nitrite

C12H24N2O3S2 — CID 88880862

IUPAC2-[2-(2-propylpentanoylamino)ethyldisulfanyl]ethyl nitrite
SMILESCCCC(CCC)C(=O)NCCSSCCON=O
InChIInChI=1S/C12H24N2O3S2/c1-3-5-11(6-4-2)12(15)13-7-9-18-19-10-8-17-14-16/h11H,3-10H2,1-2H3,(H,13,15)
InChIKeyRNCMRPXGXKNPOZ-UHFFFAOYSA-N
MW308.47 g/mol
LogP3.40
Rot. Bonds13

About 2-[2-(2-propylpentanoylamino)ethyldisulfanyl]ethyl nitrite

2-[2-(2-propylpentanoylamino)ethyldisulfanyl]ethyl nitrite (PubChem CID 88880862) has the molecular formula C12H24N2O3S2 and a molecular weight of 308.47 g/mol. Its IUPAC name is 2-[2-(2-propylpentanoylamino)ethyldisulfanyl]ethyl nitrite.

Molecular Properties

Compound Name2-[2-(2-propylpentanoylamino)ethyldisulfanyl]ethyl nitrite
PubChem CID88880862
Molecular FormulaC12H24N2O3S2
Molecular Weight308.47 g/mol
Exact Mass308.12
IUPAC Name2-[2-(2-propylpentanoylamino)ethyldisulfanyl]ethyl nitrite
SMILESCCCC(CCC)C(=O)NCCSSCCON=O
InChIInChI=1S/C12H24N2O3S2/c1-3-5-11(6-4-2)12(15)13-7-9-18-19-10-8-17-14-16/h11H,3-10H2,1-2H3,(H,13,15)
InChIKeyRNCMRPXGXKNPOZ-UHFFFAOYSA-N
XLogP3.40
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.47
LogP ≤ 53.40
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-(2-propylpentanoylamino)ethyldisulfanyl]ethyl carbamate
CID 58607871
N-[2-(2-methylprop-2-enoxy)ethyl]-2-propylpentanamide
CID 115761081
ethyl 3-(2-propylpentanoylamino)propanoate
CID 23363631
2-[2-[(1-propylcyclohexyl)methylcarbamoyloxy]ethyldisulfanyl]ethyl 4-(2-propylpentanoylamino)butanoate
CID 58493110
N-ethyl-2-(methoxymethyl)pentanamide
CID 140571323
3-[2-(2-ethylbutanoylamino)ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
CID 166331110
N-[(2S)-2-hydroxypropyl]-2-propylpentanamide
CID 10058650
N-(3-hydroxy-4,4-dimethylpentyl)-2-propylpentanamide
CID 90523339
N-[2-[2-(butanoylamino)ethyldisulfanyl]ethyl]butanamide
CID 56621011
(2S)-2-amino-N-[2-[2-[[(2S)-2-aminopropanoyl]amino]ethyldisulfanyl]ethyl]propanamide
CID 18631474
7-(2-propylpentanoylamino)heptanoic acid
CID 82985548
N-butan-2-yl-2-propylpentanamide
CID 115532227

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-propylpentanoylamino)ethyldisulfanyl]ethyl nitrite?
The IUPAC name of 2-[2-(2-propylpentanoylamino)ethyldisulfanyl]ethyl nitrite (CID 88880862) is 2-[2-(2-propylpentanoylamino)ethyldisulfanyl]ethyl nitrite.
What is the SMILES notation for 2-[2-(2-propylpentanoylamino)ethyldisulfanyl]ethyl nitrite?
The canonical SMILES for 2-[2-(2-propylpentanoylamino)ethyldisulfanyl]ethyl nitrite is CCCC(CCC)C(=O)NCCSSCCON=O.
What is the InChIKey of 2-[2-(2-propylpentanoylamino)ethyldisulfanyl]ethyl nitrite?
The InChIKey is RNCMRPXGXKNPOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3S2/c1-3-5-11(6-4-2)12(15)13-7-9-18-19-10-8-17-14-16/h11H,3-10H2,1-2H3,(H,13,15).
What are the key properties of 2-[2-(2-propylpentanoylamino)ethyldisulfanyl]ethyl nitrite?
2-[2-(2-propylpentanoylamino)ethyldisulfanyl]ethyl nitrite has a molecular weight of 308.47 g/mol, XLogP of 3.40, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-propylpentanoylamino)ethyldisulfanyl]ethyl nitrite is sourced from PubChem (CID 88880862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).