2-[2-methyl-4-[2-methyl-1-[3-oxo-3-(pentylamino)propoxy]butan-2-yl]oxybutan-2-yl]oxyethylazanide;rubidium(1+)

C20H41N2O4Rb — CID 171639391

IUPAC2-[2-methyl-4-[2-methyl-1-[3-oxo-3-(pentylamino)propoxy]butan-2-yl]oxybutan-2-yl]oxyethylazanide;rubidium(1+)
SMILESCCCCCNC(=O)CCOCC(C)(CC)OCCC(C)(C)OCC[NH-].[Rb+]
InChIInChI=1S/C20H41N2O4.Rb/c1-6-8-9-13-22-18(23)10-14-24-17-20(5,7-2)26-15-11-19(3,4)25-16-12-21;/h21H,6-17H2,1-5H3,(H,22,23);/q-1;+1
InChIKeyOLDYSPVEEWZQAJ-UHFFFAOYSA-N
MW459.03 g/mol
LogP1.13
Rot. Bonds17

About 2-[2-methyl-4-[2-methyl-1-[3-oxo-3-(pentylamino)propoxy]butan-2-yl]oxybutan-2-yl]oxyethylazanide;rubidium(1+)

2-[2-methyl-4-[2-methyl-1-[3-oxo-3-(pentylamino)propoxy]butan-2-yl]oxybutan-2-yl]oxyethylazanide;rubidium(1+) (PubChem CID 171639391) has the molecular formula C20H41N2O4Rb and a molecular weight of 459.03 g/mol. Its IUPAC name is 2-[2-methyl-4-[2-methyl-1-[3-oxo-3-(pentylamino)propoxy]butan-2-yl]oxybutan-2-yl]oxyethylazanide;rubidium(1+).

Molecular Properties

Compound Name2-[2-methyl-4-[2-methyl-1-[3-oxo-3-(pentylamino)propoxy]butan-2-yl]oxybutan-2-yl]oxyethylazanide;rubidium(1+)
PubChem CID171639391
Molecular FormulaC20H41N2O4Rb
Molecular Weight459.03 g/mol
Exact Mass458.22
IUPAC Name2-[2-methyl-4-[2-methyl-1-[3-oxo-3-(pentylamino)propoxy]butan-2-yl]oxybutan-2-yl]oxyethylazanide;rubidium(1+)
SMILESCCCCCNC(=O)CCOCC(C)(CC)OCCC(C)(C)OCC[NH-].[Rb+]
InChIInChI=1S/C20H41N2O4.Rb/c1-6-8-9-13-22-18(23)10-14-24-17-20(5,7-2)26-15-11-19(3,4)25-16-12-21;/h21H,6-17H2,1-5H3,(H,22,23);/q-1;+1
InChIKeyOLDYSPVEEWZQAJ-UHFFFAOYSA-N
XLogP1.13
TPSA80.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.03
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-4-[4-[[2,2-dimethyl-4-(2-methyl-4-propoxybutan-2-yl)oxybutanoyl]amino]-2-methylbutan-2-yl]oxy-2,2-dimethylbutanamide
CID 162756252
3-[3-[3-(butylamino)-3-oxopropoxy]-2-[[3-(butylamino)-3-oxopropoxy]methyl]-2-(propan-2-ylamino)propoxy]-N-propylpropanamide
CID 178061950
4-butoxy-4-methyl-N-propylpentanamide
CID 156884877
3-octadecoxypropyl N-[6-[[3-[3-(2-hydrazinylethoxy)-3-methylpentoxy]-3-methylpentyl]amino]-6-oxohexyl]carbamate
CID 123853932
3-octadecoxypropyl N-[6-[[3-methyl-3-(3-methylbutoxy)butyl]amino]-6-oxohexyl]carbamate
CID 88586333
3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-butylpropanamide
CID 171850519
N'-(2-dodecyltetradecyl)-N-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]butanediamide
CID 123413413
heptatriacontan-19-yl 4-[2-[3-(3-methoxy-3-methylbutoxy)-3-methylpentoxy]ethylamino]-4-oxobutanoate
CID 123562045
N-(4-ethoxy-4-methylpentyl)-6-(pentanoylamino)hexanamide
CID 138517805
N'-(3-butoxypropyl)-N-heptylbutanediamide
CID 5116303
N'-(3-butoxypropyl)-N-butylbutanediamide
CID 4602776
N-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]-N',N'-bis(2-octadecoxyethyl)butanediamide
CID 176935640

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[2-methyl-1-[3-oxo-3-(pentylamino)propoxy]butan-2-yl]oxybutan-2-yl]oxyethylazanide;rubidium(1+)?
The IUPAC name of 2-[2-methyl-4-[2-methyl-1-[3-oxo-3-(pentylamino)propoxy]butan-2-yl]oxybutan-2-yl]oxyethylazanide;rubidium(1+) (CID 171639391) is 2-[2-methyl-4-[2-methyl-1-[3-oxo-3-(pentylamino)propoxy]butan-2-yl]oxybutan-2-yl]oxyethylazanide;rubidium(1+).
What is the SMILES notation for 2-[2-methyl-4-[2-methyl-1-[3-oxo-3-(pentylamino)propoxy]butan-2-yl]oxybutan-2-yl]oxyethylazanide;rubidium(1+)?
The canonical SMILES for 2-[2-methyl-4-[2-methyl-1-[3-oxo-3-(pentylamino)propoxy]butan-2-yl]oxybutan-2-yl]oxyethylazanide;rubidium(1+) is CCCCCNC(=O)CCOCC(C)(CC)OCCC(C)(C)OCC[NH-].[Rb+].
What is the InChIKey of 2-[2-methyl-4-[2-methyl-1-[3-oxo-3-(pentylamino)propoxy]butan-2-yl]oxybutan-2-yl]oxyethylazanide;rubidium(1+)?
The InChIKey is OLDYSPVEEWZQAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H41N2O4.Rb/c1-6-8-9-13-22-18(23)10-14-24-17-20(5,7-2)26-15-11-19(3,4)25-16-12-21;/h21H,6-17H2,1-5H3,(H,22,23);/q-1;+1.
What are the key properties of 2-[2-methyl-4-[2-methyl-1-[3-oxo-3-(pentylamino)propoxy]butan-2-yl]oxybutan-2-yl]oxyethylazanide;rubidium(1+)?
2-[2-methyl-4-[2-methyl-1-[3-oxo-3-(pentylamino)propoxy]butan-2-yl]oxybutan-2-yl]oxyethylazanide;rubidium(1+) has a molecular weight of 459.03 g/mol, XLogP of 1.13, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[2-methyl-1-[3-oxo-3-(pentylamino)propoxy]butan-2-yl]oxybutan-2-yl]oxyethylazanide;rubidium(1+) is sourced from PubChem (CID 171639391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).