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

C10H21NO4S — CID 89482961

IUPACethyl-methyl-bis(prop-2-enyl)azanium;methyl sulfate
SMILESC=CC[N+](C)(CC)CC=C.COS(=O)(=O)[O-]
InChIInChI=1S/C9H18N.CH4O4S/c1-5-8-10(4,7-3)9-6-2;1-5-6(2,3)4/h5-6H,1-2,7-9H2,3-4H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyISPLLPVXUDCXLC-UHFFFAOYSA-M
MW251.35 g/mol
LogP0.92
Rot. Bonds6

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

ethyl-methyl-bis(prop-2-enyl)azanium;methyl sulfate (PubChem CID 89482961) has the molecular formula C10H21NO4S and a molecular weight of 251.35 g/mol. Its IUPAC name is ethyl-methyl-bis(prop-2-enyl)azanium;methyl sulfate.

Molecular Properties

Compound Nameethyl-methyl-bis(prop-2-enyl)azanium;methyl sulfate
PubChem CID89482961
Molecular FormulaC10H21NO4S
Molecular Weight251.35 g/mol
Exact Mass251.12
IUPAC Nameethyl-methyl-bis(prop-2-enyl)azanium;methyl sulfate
SMILESC=CC[N+](C)(CC)CC=C.COS(=O)(=O)[O-]
InChIInChI=1S/C9H18N.CH4O4S/c1-5-8-10(4,7-3)9-6-2;1-5-6(2,3)4/h5-6H,1-2,7-9H2,3-4H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyISPLLPVXUDCXLC-UHFFFAOYSA-M
XLogP0.92
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 50.92
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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Frequently Asked Questions

What is the IUPAC name of ethyl-methyl-bis(prop-2-enyl)azanium;methyl sulfate?
The IUPAC name of ethyl-methyl-bis(prop-2-enyl)azanium;methyl sulfate (CID 89482961) is ethyl-methyl-bis(prop-2-enyl)azanium;methyl sulfate.
What is the SMILES notation for ethyl-methyl-bis(prop-2-enyl)azanium;methyl sulfate?
The canonical SMILES for ethyl-methyl-bis(prop-2-enyl)azanium;methyl sulfate is C=CC[N+](C)(CC)CC=C.COS(=O)(=O)[O-].
What is the InChIKey of ethyl-methyl-bis(prop-2-enyl)azanium;methyl sulfate?
The InChIKey is ISPLLPVXUDCXLC-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H18N.CH4O4S/c1-5-8-10(4,7-3)9-6-2;1-5-6(2,3)4/h5-6H,1-2,7-9H2,3-4H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of ethyl-methyl-bis(prop-2-enyl)azanium;methyl sulfate?
ethyl-methyl-bis(prop-2-enyl)azanium;methyl sulfate has a molecular weight of 251.35 g/mol, XLogP of 0.92, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-methyl-bis(prop-2-enyl)azanium;methyl sulfate is sourced from PubChem (CID 89482961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).