ethane;bis(ethyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium);toluene

C31H60N2O4+2 — CID 54340892

IUPACethane;bis(ethyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium);toluene
SMILESC=C(C)C(=O)OCC[N+](C)(C)CC.C=C(C)C(=O)OCC[N+](C)(C)CC.CC.CC.Cc1ccccc1
InChIInChI=1S/2C10H20NO2.C7H8.2C2H6/c2*1-6-11(4,5)7-8-13-10(12)9(2)3;1-7-5-3-2-4-6-7;2*1-2/h2*2,6-8H2,1,3-5H3;2-6H,1H3;2*1-2H3/q2*+1;;;
InChIKeyJJBWPDKNOXLHJL-UHFFFAOYSA-N
MW524.83 g/mol
LogP6.45
Rot. Bonds10

About ethane;bis(ethyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium);toluene

ethane;bis(ethyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium);toluene (PubChem CID 54340892) has the molecular formula C31H60N2O4+2 and a molecular weight of 524.83 g/mol. Its IUPAC name is ethane;bis(ethyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium);toluene.

Molecular Properties

Compound Nameethane;bis(ethyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium);toluene
PubChem CID54340892
Molecular FormulaC31H60N2O4+2
Molecular Weight524.83 g/mol
Exact Mass524.45
IUPAC Nameethane;bis(ethyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium);toluene
SMILESC=C(C)C(=O)OCC[N+](C)(C)CC.C=C(C)C(=O)OCC[N+](C)(C)CC.CC.CC.Cc1ccccc1
InChIInChI=1S/2C10H20NO2.C7H8.2C2H6/c2*1-6-11(4,5)7-8-13-10(12)9(2)3;1-7-5-3-2-4-6-7;2*1-2/h2*2,6-8H2,1,3-5H3;2-6H,1H3;2*1-2H3/q2*+1;;;
InChIKeyJJBWPDKNOXLHJL-UHFFFAOYSA-N
XLogP6.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.83
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;toluene
CID 163489883
benzyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium iodide
CID 87361071
dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-(phenylmethoxymethyl)azanium
CID 174680990
benzyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-methylidenebutanoic acid;chloride
CID 87536903
(4-benzoylphenyl)methyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium chloride
CID 86744144
bis(acetyloxymethyl 2-methylprop-2-enoate);toluene
CID 158484803
dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-(naphthalen-2-ylmethyl)azanium
CID 19917679
ethanol;ethoxybenzene;ethyl 2-methylprop-2-enoate;methane;propane;toluene
CID 157069050
ethyl-dimethyl-[2-(3-phenylprop-2-enoyloxy)ethyl]azanium
CID 134479452
benzyl-dimethyl-[8-(2-methylprop-2-enoyloxy)octyl]azanium
CID 139823019
ethyl-[2-[2-[2-[ethyl(dimethyl)azaniumyl]ethoxycarbonyl]benzoyl]oxyethyl]-dimethylazanium diiodide
CID 24833210
ethoxybenzene;ethyl 2-methylprop-2-enoate
CID 175299667

Frequently Asked Questions

What is the IUPAC name of ethane;bis(ethyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium);toluene?
The IUPAC name of ethane;bis(ethyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium);toluene (CID 54340892) is ethane;bis(ethyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium);toluene.
What is the SMILES notation for ethane;bis(ethyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium);toluene?
The canonical SMILES for ethane;bis(ethyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium);toluene is C=C(C)C(=O)OCC[N+](C)(C)CC.C=C(C)C(=O)OCC[N+](C)(C)CC.CC.CC.Cc1ccccc1.
What is the InChIKey of ethane;bis(ethyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium);toluene?
The InChIKey is JJBWPDKNOXLHJL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H20NO2.C7H8.2C2H6/c2*1-6-11(4,5)7-8-13-10(12)9(2)3;1-7-5-3-2-4-6-7;2*1-2/h2*2,6-8H2,1,3-5H3;2-6H,1H3;2*1-2H3/q2*+1;;;.
What are the key properties of ethane;bis(ethyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium);toluene?
ethane;bis(ethyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium);toluene has a molecular weight of 524.83 g/mol, XLogP of 6.45, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;bis(ethyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium);toluene is sourced from PubChem (CID 54340892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).