bis(trimethyl-[2-methyl-4-(2-methylprop-2-enoyloxy)butan-2-yl]azanium) dichloride

C24H48Cl2N2O4 — CID 174680654

IUPACbis(trimethyl-[2-methyl-4-(2-methylprop-2-enoyloxy)butan-2-yl]azanium) dichloride
SMILESC=C(C)C(=O)OCCC(C)(C)[N+](C)(C)C.C=C(C)C(=O)OCCC(C)(C)[N+](C)(C)C.[Cl-].[Cl-]
InChIInChI=1S/2C12H24NO2.2ClH/c2*1-10(2)11(14)15-9-8-12(3,4)13(5,6)7;;/h2*1,8-9H2,2-7H3;2*1H/q2*+1;;/p-2
InChIKeyXEIUKENXLIULGM-UHFFFAOYSA-L
MW499.56 g/mol
LogP-2.03
Rot. Bonds10

About bis(trimethyl-[2-methyl-4-(2-methylprop-2-enoyloxy)butan-2-yl]azanium) dichloride

bis(trimethyl-[2-methyl-4-(2-methylprop-2-enoyloxy)butan-2-yl]azanium) dichloride (PubChem CID 174680654) has the molecular formula C24H48Cl2N2O4 and a molecular weight of 499.56 g/mol. Its IUPAC name is bis(trimethyl-[2-methyl-4-(2-methylprop-2-enoyloxy)butan-2-yl]azanium) dichloride.

Molecular Properties

Compound Namebis(trimethyl-[2-methyl-4-(2-methylprop-2-enoyloxy)butan-2-yl]azanium) dichloride
PubChem CID174680654
Molecular FormulaC24H48Cl2N2O4
Molecular Weight499.56 g/mol
Exact Mass498.30
IUPAC Namebis(trimethyl-[2-methyl-4-(2-methylprop-2-enoyloxy)butan-2-yl]azanium) dichloride
SMILESC=C(C)C(=O)OCCC(C)(C)[N+](C)(C)C.C=C(C)C(=O)OCCC(C)(C)[N+](C)(C)C.[Cl-].[Cl-]
InChIInChI=1S/2C12H24NO2.2ClH/c2*1-10(2)11(14)15-9-8-12(3,4)13(5,6)7;;/h2*1,8-9H2,2-7H3;2*1H/q2*+1;;/p-2
InChIKeyXEIUKENXLIULGM-UHFFFAOYSA-L
XLogP-2.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.56
LogP ≤ 5-2.03
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

methyl hydrogen sulfate;trimethyl-[2-methyl-4-(2-methylprop-2-enoyloxy)butan-2-yl]azanium;chloride
CID 174732478
[3-hydroxy-3-methyl-5-(2-methylprop-2-enoyloxy)pentyl] 2-methylprop-2-enoate
CID 122518361
3,3-dimethylpentyl 2-methylprop-2-enoate
CID 20670454
3,3-dimethylhexyl 2-methylprop-2-enoate
CID 59157270
ethene;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
CID 173009937
2-hydroxyethyl 2-methylprop-2-enoate;2-methylpropan-2-ol
CID 161086625
23,23-dimethyltetracosyl 2-methylprop-2-enoate
CID 178182049
2-[bis[2-(2-methylprop-2-enoyloxy)ethyl]phosphanyl]ethyl 2-methylprop-2-enoate
CID 141098412
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 139628547
2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 7979
2-[2-[2-[2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 18762112
bis[4-(2-methylprop-2-enoyloxy)butyl] oxalate
CID 118147382

Frequently Asked Questions

What is the IUPAC name of bis(trimethyl-[2-methyl-4-(2-methylprop-2-enoyloxy)butan-2-yl]azanium) dichloride?
The IUPAC name of bis(trimethyl-[2-methyl-4-(2-methylprop-2-enoyloxy)butan-2-yl]azanium) dichloride (CID 174680654) is bis(trimethyl-[2-methyl-4-(2-methylprop-2-enoyloxy)butan-2-yl]azanium) dichloride.
What is the SMILES notation for bis(trimethyl-[2-methyl-4-(2-methylprop-2-enoyloxy)butan-2-yl]azanium) dichloride?
The canonical SMILES for bis(trimethyl-[2-methyl-4-(2-methylprop-2-enoyloxy)butan-2-yl]azanium) dichloride is C=C(C)C(=O)OCCC(C)(C)[N+](C)(C)C.C=C(C)C(=O)OCCC(C)(C)[N+](C)(C)C.[Cl-].[Cl-].
What is the InChIKey of bis(trimethyl-[2-methyl-4-(2-methylprop-2-enoyloxy)butan-2-yl]azanium) dichloride?
The InChIKey is XEIUKENXLIULGM-UHFFFAOYSA-L. The full InChI is InChI=1S/2C12H24NO2.2ClH/c2*1-10(2)11(14)15-9-8-12(3,4)13(5,6)7;;/h2*1,8-9H2,2-7H3;2*1H/q2*+1;;/p-2.
What are the key properties of bis(trimethyl-[2-methyl-4-(2-methylprop-2-enoyloxy)butan-2-yl]azanium) dichloride?
bis(trimethyl-[2-methyl-4-(2-methylprop-2-enoyloxy)butan-2-yl]azanium) dichloride has a molecular weight of 499.56 g/mol, XLogP of -2.03, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(trimethyl-[2-methyl-4-(2-methylprop-2-enoyloxy)butan-2-yl]azanium) dichloride is sourced from PubChem (CID 174680654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).