benzyl-ethyl-bis(prop-2-enyl)azanium;methyl sulfate

C16H25NO4S — CID 87531454

IUPACbenzyl-ethyl-bis(prop-2-enyl)azanium;methyl sulfate
SMILESC=CC[N+](CC)(CC=C)Cc1ccccc1.COS(=O)(=O)[O-]
InChIInChI=1S/C15H22N.CH4O4S/c1-4-12-16(6-3,13-5-2)14-15-10-8-7-9-11-15;1-5-6(2,3)4/h4-5,7-11H,1-2,6,12-14H2,3H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyKYOJZCLLQANTHZ-UHFFFAOYSA-M
MW327.45 g/mol
LogP2.49
Rot. Bonds8

About benzyl-ethyl-bis(prop-2-enyl)azanium;methyl sulfate

benzyl-ethyl-bis(prop-2-enyl)azanium;methyl sulfate (PubChem CID 87531454) has the molecular formula C16H25NO4S and a molecular weight of 327.45 g/mol. Its IUPAC name is benzyl-ethyl-bis(prop-2-enyl)azanium;methyl sulfate.

Molecular Properties

Compound Namebenzyl-ethyl-bis(prop-2-enyl)azanium;methyl sulfate
PubChem CID87531454
Molecular FormulaC16H25NO4S
Molecular Weight327.45 g/mol
Exact Mass327.15
IUPAC Namebenzyl-ethyl-bis(prop-2-enyl)azanium;methyl sulfate
SMILESC=CC[N+](CC)(CC=C)Cc1ccccc1.COS(=O)(=O)[O-]
InChIInChI=1S/C15H22N.CH4O4S/c1-4-12-16(6-3,13-5-2)14-15-10-8-7-9-11-15;1-5-6(2,3)4/h4-5,7-11H,1-2,6,12-14H2,3H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyKYOJZCLLQANTHZ-UHFFFAOYSA-M
XLogP2.49
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

benzyl-ethyl-bis(prop-2-enyl)azanium;methyl hydrogen sulfate
CID 174608123
tribenzyl(prop-2-enyl)azanium
CID 22283727
azanium;benzyl(triethyl)azanium;hydrogen sulfate
CID 172746378
[4-[[diethyl(prop-2-enyl)azaniumyl]methyl]phenyl]methyl-diethyl-prop-2-enylazanium bromide
CID 54610948
benzyl(triethyl)azanium;2-methylprop-2-ene-1-sulfonate
CID 19803329
tris(benzyl(triethyl)azanium);tribromide
CID 86596066
benzyl-didecyl-prop-2-enylazanium chloride
CID 87122462
ethyl-methyl-bis(prop-2-enyl)azanium;methyl sulfate
CID 89482961
benzyl(triethyl)azanium;hydrogen carbonate
CID 29687
benzyl(triethyl)azanium;prop-2-enamide;bromide
CID 88664409
benzyl(triethyl)azanium;prop-2-enamide;chloride
CID 87304948
azane;benzyl(triethyl)azanium;hydrofluoride
CID 174537374

Frequently Asked Questions

What is the IUPAC name of benzyl-ethyl-bis(prop-2-enyl)azanium;methyl sulfate?
The IUPAC name of benzyl-ethyl-bis(prop-2-enyl)azanium;methyl sulfate (CID 87531454) is benzyl-ethyl-bis(prop-2-enyl)azanium;methyl sulfate.
What is the SMILES notation for benzyl-ethyl-bis(prop-2-enyl)azanium;methyl sulfate?
The canonical SMILES for benzyl-ethyl-bis(prop-2-enyl)azanium;methyl sulfate is C=CC[N+](CC)(CC=C)Cc1ccccc1.COS(=O)(=O)[O-].
What is the InChIKey of benzyl-ethyl-bis(prop-2-enyl)azanium;methyl sulfate?
The InChIKey is KYOJZCLLQANTHZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H22N.CH4O4S/c1-4-12-16(6-3,13-5-2)14-15-10-8-7-9-11-15;1-5-6(2,3)4/h4-5,7-11H,1-2,6,12-14H2,3H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of benzyl-ethyl-bis(prop-2-enyl)azanium;methyl sulfate?
benzyl-ethyl-bis(prop-2-enyl)azanium;methyl sulfate has a molecular weight of 327.45 g/mol, XLogP of 2.49, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-ethyl-bis(prop-2-enyl)azanium;methyl sulfate is sourced from PubChem (CID 87531454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).