[2-(3-butanoyloxypropoxy)acetyl]-[[4-[2-(methylamino)cyclohexene-1-carbonyl]phenyl]methyl]azanide;rubidium(1+)

C24H33N2O5Rb — CID 59745870

IUPAC[2-(3-butanoyloxypropoxy)acetyl]-[[4-[2-(methylamino)cyclohexene-1-carbonyl]phenyl]methyl]azanide;rubidium(1+)
SMILESCCCC(=O)OCCCOCC(=O)[N-]Cc1ccc(C(=O)C2=C(NC)CCCC2)cc1.[Rb+]
InChIInChI=1S/C24H34N2O5.Rb/c1-3-7-23(28)31-15-6-14-30-17-22(27)26-16-18-10-12-19(13-11-18)24(29)20-8-4-5-9-21(20)25-2;/h10-13H,3-9,14-17H2,1-2H3,(H2,25,26,27,29);/q;+1/p-1
InChIKeyXPAWYKACOXTPGA-UHFFFAOYSA-M
MW515.01 g/mol
LogP1.07
Rot. Bonds13

About [2-(3-butanoyloxypropoxy)acetyl]-[[4-[2-(methylamino)cyclohexene-1-carbonyl]phenyl]methyl]azanide;rubidium(1+)

[2-(3-butanoyloxypropoxy)acetyl]-[[4-[2-(methylamino)cyclohexene-1-carbonyl]phenyl]methyl]azanide;rubidium(1+) (PubChem CID 59745870) has the molecular formula C24H33N2O5Rb and a molecular weight of 515.01 g/mol. Its IUPAC name is [2-(3-butanoyloxypropoxy)acetyl]-[[4-[2-(methylamino)cyclohexene-1-carbonyl]phenyl]methyl]azanide;rubidium(1+).

Molecular Properties

Compound Name[2-(3-butanoyloxypropoxy)acetyl]-[[4-[2-(methylamino)cyclohexene-1-carbonyl]phenyl]methyl]azanide;rubidium(1+)
PubChem CID59745870
Molecular FormulaC24H33N2O5Rb
Molecular Weight515.01 g/mol
Exact Mass514.15
IUPAC Name[2-(3-butanoyloxypropoxy)acetyl]-[[4-[2-(methylamino)cyclohexene-1-carbonyl]phenyl]methyl]azanide;rubidium(1+)
SMILESCCCC(=O)OCCCOCC(=O)[N-]Cc1ccc(C(=O)C2=C(NC)CCCC2)cc1.[Rb+]
InChIInChI=1S/C24H34N2O5.Rb/c1-3-7-23(28)31-15-6-14-30-17-22(27)26-16-18-10-12-19(13-11-18)24(29)20-8-4-5-9-21(20)25-2;/h10-13H,3-9,14-17H2,1-2H3,(H2,25,26,27,29);/q;+1/p-1
InChIKeyXPAWYKACOXTPGA-UHFFFAOYSA-M
XLogP1.07
TPSA95.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.01
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-(3-butanoyloxypropoxy)acetyl]-[[4-[2-(methylamino)cyclohexene-1-carbonyl]phenyl]methyl]azanide;rubidium(1+) with MolForge

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Related Compounds

[2-(3-butanoyloxypropoxy)acetyl]-[[4-[2-oxo-2-(2-oxoazetidin-1-yl)ethyl]phenyl]methyl]azanide;rubidium(1+)
CID 59745767
methane;3-[2-[methyl-[[4-[2-(methylamino)cyclohexene-1-carbonyl]phenyl]methyl]amino]-2-oxoethoxy]propyl formate
CID 159894736
3-[3-[3-(3-butoxypropoxy)propoxy]propoxy]propyl 4-[4-[3-[3-[3-(3-butoxypropoxy)propoxy]propoxy]propoxy]-4-oxobutoxy]butanoate
CID 139796293
butyl 4-[3-hydroxy-4-[4-[4-(hydroxymethyl)phenyl]benzoyl]phenoxy]butanoate
CID 71221539
undecyl 3-[(4-ethylbenzoyl)amino]propanoate
CID 91714756
3-silylpropyl butanoate
CID 154457340
4-phenylbutyl butanoate
CID 59678642
methyl 3-[4-(2-butoxy-2-oxoethoxy)phenyl]propanoate
CID 143068523
methyl 4-(5-octoxy-5-oxopentoxy)benzoate
CID 101216766
butyl 2-(carbamoylamino)cyclopentene-1-carboxylate
CID 14205168
pentyl butanoate
CID 10890
2-aminoethyl butanoate;bicyclo[2.2.0]hexa-1,3,5-triene
CID 174274663

Frequently Asked Questions

What is the IUPAC name of [2-(3-butanoyloxypropoxy)acetyl]-[[4-[2-(methylamino)cyclohexene-1-carbonyl]phenyl]methyl]azanide;rubidium(1+)?
The IUPAC name of [2-(3-butanoyloxypropoxy)acetyl]-[[4-[2-(methylamino)cyclohexene-1-carbonyl]phenyl]methyl]azanide;rubidium(1+) (CID 59745870) is [2-(3-butanoyloxypropoxy)acetyl]-[[4-[2-(methylamino)cyclohexene-1-carbonyl]phenyl]methyl]azanide;rubidium(1+).
What is the SMILES notation for [2-(3-butanoyloxypropoxy)acetyl]-[[4-[2-(methylamino)cyclohexene-1-carbonyl]phenyl]methyl]azanide;rubidium(1+)?
The canonical SMILES for [2-(3-butanoyloxypropoxy)acetyl]-[[4-[2-(methylamino)cyclohexene-1-carbonyl]phenyl]methyl]azanide;rubidium(1+) is CCCC(=O)OCCCOCC(=O)[N-]Cc1ccc(C(=O)C2=C(NC)CCCC2)cc1.[Rb+].
What is the InChIKey of [2-(3-butanoyloxypropoxy)acetyl]-[[4-[2-(methylamino)cyclohexene-1-carbonyl]phenyl]methyl]azanide;rubidium(1+)?
The InChIKey is XPAWYKACOXTPGA-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H34N2O5.Rb/c1-3-7-23(28)31-15-6-14-30-17-22(27)26-16-18-10-12-19(13-11-18)24(29)20-8-4-5-9-21(20)25-2;/h10-13H,3-9,14-17H2,1-2H3,(H2,25,26,27,29);/q;+1/p-1.
What are the key properties of [2-(3-butanoyloxypropoxy)acetyl]-[[4-[2-(methylamino)cyclohexene-1-carbonyl]phenyl]methyl]azanide;rubidium(1+)?
[2-(3-butanoyloxypropoxy)acetyl]-[[4-[2-(methylamino)cyclohexene-1-carbonyl]phenyl]methyl]azanide;rubidium(1+) has a molecular weight of 515.01 g/mol, XLogP of 1.07, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-butanoyloxypropoxy)acetyl]-[[4-[2-(methylamino)cyclohexene-1-carbonyl]phenyl]methyl]azanide;rubidium(1+) is sourced from PubChem (CID 59745870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).