2-methyl-9-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]nonane-3,6-dione;2-methyl-9-[2-(propan-2-ylamino)ethyldisulfanyl]nonane-3,6-dione

C32H62N2O6S2 — CID 159457900

IUPAC2-methyl-9-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]nonane-3,6-dione;2-methyl-9-[2-(propan-2-ylamino)ethyldisulfanyl]nonane-3,6-dione
SMILESCC(C)NCCOCCOCCCC(=O)CCC(=O)C(C)C.CC(C)NCCSSCCCC(=O)CCC(=O)C(C)C
InChIInChI=1S/C17H33NO4.C15H29NO2S2/c1-14(2)17(20)8-7-16(19)6-5-10-21-12-13-22-11-9-18-15(3)4;1-12(2)15(18)8-7-14(17)6-5-10-19-20-11-9-16-13(3)4/h14-15,18H,5-13H2,1-4H3;12-13,16H,5-11H2,1-4H3
InChIKeyLUFGHGIEABERFJ-UHFFFAOYSA-N
MW634.99 g/mol
LogP6.09
Rot. Bonds28

About 2-methyl-9-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]nonane-3,6-dione;2-methyl-9-[2-(propan-2-ylamino)ethyldisulfanyl]nonane-3,6-dione

2-methyl-9-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]nonane-3,6-dione;2-methyl-9-[2-(propan-2-ylamino)ethyldisulfanyl]nonane-3,6-dione (PubChem CID 159457900) has the molecular formula C32H62N2O6S2 and a molecular weight of 634.99 g/mol. Its IUPAC name is 2-methyl-9-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]nonane-3,6-dione;2-methyl-9-[2-(propan-2-ylamino)ethyldisulfanyl]nonane-3,6-dione.

Molecular Properties

Compound Name2-methyl-9-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]nonane-3,6-dione;2-methyl-9-[2-(propan-2-ylamino)ethyldisulfanyl]nonane-3,6-dione
PubChem CID159457900
Molecular FormulaC32H62N2O6S2
Molecular Weight634.99 g/mol
Exact Mass634.40
IUPAC Name2-methyl-9-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]nonane-3,6-dione;2-methyl-9-[2-(propan-2-ylamino)ethyldisulfanyl]nonane-3,6-dione
SMILESCC(C)NCCOCCOCCCC(=O)CCC(=O)C(C)C.CC(C)NCCSSCCCC(=O)CCC(=O)C(C)C
InChIInChI=1S/C17H33NO4.C15H29NO2S2/c1-14(2)17(20)8-7-16(19)6-5-10-21-12-13-22-11-9-18-15(3)4;1-12(2)15(18)8-7-14(17)6-5-10-19-20-11-9-16-13(3)4/h14-15,18H,5-13H2,1-4H3;12-13,16H,5-11H2,1-4H3
InChIKeyLUFGHGIEABERFJ-UHFFFAOYSA-N
XLogP6.09
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds28
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.99
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-8-[2-[2-[2-[2-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]octan-3-one
CID 165106129
4-methyl-1-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]pentan-3-one
CID 135299160
8-[[2-(propan-2-ylamino)ethyldisulfanyl]methoxy]octan-4-one
CID 139445208
3-methyl-1-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]butan-2-one
CID 163495040
3-methyl-1-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]butan-2-one;molecular hydrogen
CID 171106543
N-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethyl]-6-oxo-9-(propan-2-ylamino)nonanamide
CID 170116965
6-[[2-(propan-2-ylamino)ethyldisulfanyl]methoxy]hexan-2-one
CID 153336667
S-sulfanyl 2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethanethioate
CID 167191582
1-(5-bromo-4-oxopentoxy)-4-methylpentan-3-one
CID 147170335
2-methyl-N-[2-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide
CID 138727258
2-methyl-N-[2-[2-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide
CID 138727326
6-methyl-1-[2-[2-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptan-4-one
CID 164986006

Frequently Asked Questions

What is the IUPAC name of 2-methyl-9-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]nonane-3,6-dione;2-methyl-9-[2-(propan-2-ylamino)ethyldisulfanyl]nonane-3,6-dione?
The IUPAC name of 2-methyl-9-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]nonane-3,6-dione;2-methyl-9-[2-(propan-2-ylamino)ethyldisulfanyl]nonane-3,6-dione (CID 159457900) is 2-methyl-9-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]nonane-3,6-dione;2-methyl-9-[2-(propan-2-ylamino)ethyldisulfanyl]nonane-3,6-dione.
What is the SMILES notation for 2-methyl-9-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]nonane-3,6-dione;2-methyl-9-[2-(propan-2-ylamino)ethyldisulfanyl]nonane-3,6-dione?
The canonical SMILES for 2-methyl-9-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]nonane-3,6-dione;2-methyl-9-[2-(propan-2-ylamino)ethyldisulfanyl]nonane-3,6-dione is CC(C)NCCOCCOCCCC(=O)CCC(=O)C(C)C.CC(C)NCCSSCCCC(=O)CCC(=O)C(C)C.
What is the InChIKey of 2-methyl-9-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]nonane-3,6-dione;2-methyl-9-[2-(propan-2-ylamino)ethyldisulfanyl]nonane-3,6-dione?
The InChIKey is LUFGHGIEABERFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33NO4.C15H29NO2S2/c1-14(2)17(20)8-7-16(19)6-5-10-21-12-13-22-11-9-18-15(3)4;1-12(2)15(18)8-7-14(17)6-5-10-19-20-11-9-16-13(3)4/h14-15,18H,5-13H2,1-4H3;12-13,16H,5-11H2,1-4H3.
What are the key properties of 2-methyl-9-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]nonane-3,6-dione;2-methyl-9-[2-(propan-2-ylamino)ethyldisulfanyl]nonane-3,6-dione?
2-methyl-9-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]nonane-3,6-dione;2-methyl-9-[2-(propan-2-ylamino)ethyldisulfanyl]nonane-3,6-dione has a molecular weight of 634.99 g/mol, XLogP of 6.09, 28 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-9-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]nonane-3,6-dione;2-methyl-9-[2-(propan-2-ylamino)ethyldisulfanyl]nonane-3,6-dione is sourced from PubChem (CID 159457900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).