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

C11H25NO4S2 — CID 175702679

IUPACethyl-methyl-bis(prop-2-enyl)azanium;ethyl sulfate;sulfane
SMILESC=CC[N+](C)(CC)CC=C.CCOS(=O)(=O)[O-].S
InChIInChI=1S/C9H18N.C2H6O4S.H2S/c1-5-8-10(4,7-3)9-6-2;1-2-6-7(3,4)5;/h5-6H,1-2,7-9H2,3-4H3;2H2,1H3,(H,3,4,5);1H2/q+1;;/p-1
InChIKeyXNAFLQCMFHGSQX-UHFFFAOYSA-M
MW299.46 g/mol
LogP1.42
Rot. Bonds7

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

ethyl-methyl-bis(prop-2-enyl)azanium;ethyl sulfate;sulfane (PubChem CID 175702679) has the molecular formula C11H25NO4S2 and a molecular weight of 299.46 g/mol. Its IUPAC name is ethyl-methyl-bis(prop-2-enyl)azanium;ethyl sulfate;sulfane.

Molecular Properties

Compound Nameethyl-methyl-bis(prop-2-enyl)azanium;ethyl sulfate;sulfane
PubChem CID175702679
Molecular FormulaC11H25NO4S2
Molecular Weight299.46 g/mol
Exact Mass299.12
IUPAC Nameethyl-methyl-bis(prop-2-enyl)azanium;ethyl sulfate;sulfane
SMILESC=CC[N+](C)(CC)CC=C.CCOS(=O)(=O)[O-].S
InChIInChI=1S/C9H18N.C2H6O4S.H2S/c1-5-8-10(4,7-3)9-6-2;1-2-6-7(3,4)5;/h5-6H,1-2,7-9H2,3-4H3;2H2,1H3,(H,3,4,5);1H2/q+1;;/p-1
InChIKeyXNAFLQCMFHGSQX-UHFFFAOYSA-M
XLogP1.42
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.46
LogP ≤ 51.42
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

ethyl-methyl-bis(prop-2-enyl)azanium;methyl sulfate
CID 89482961
ethyl sulfate;triethyl(methyl)azanium
CID 118676380
methanesulfonate;methyl-tris(prop-2-enyl)azanium
CID 141431677
ethyl sulfate;thulium(3+)
CID 25022214
cadmium(2+);ethyl sulfate
CID 57361489
ethyl sulfate;yttrium(3+)
CID 57361497
dysprosium(3+);ethyl sulfate
CID 57346753
ethyl(prop-2-enyl)azanium;ethyl sulfate
CID 20536834
ethyl-methyl-propyl-undecylazanium;ethyl sulfate
CID 158020209
ethyl sulfate;tetramethylphosphanium
CID 161050866
ethyl-[5-[ethyl(dimethyl)azaniumyl]pentyl]-dimethylazanium;ethyl sulfate
CID 89422341
ethyl sulfate;triethyl(1-prop-2-enoyloxyethyl)azanium
CID 87985729

Frequently Asked Questions

What is the IUPAC name of ethyl-methyl-bis(prop-2-enyl)azanium;ethyl sulfate;sulfane?
The IUPAC name of ethyl-methyl-bis(prop-2-enyl)azanium;ethyl sulfate;sulfane (CID 175702679) is ethyl-methyl-bis(prop-2-enyl)azanium;ethyl sulfate;sulfane.
What is the SMILES notation for ethyl-methyl-bis(prop-2-enyl)azanium;ethyl sulfate;sulfane?
The canonical SMILES for ethyl-methyl-bis(prop-2-enyl)azanium;ethyl sulfate;sulfane is C=CC[N+](C)(CC)CC=C.CCOS(=O)(=O)[O-].S.
What is the InChIKey of ethyl-methyl-bis(prop-2-enyl)azanium;ethyl sulfate;sulfane?
The InChIKey is XNAFLQCMFHGSQX-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H18N.C2H6O4S.H2S/c1-5-8-10(4,7-3)9-6-2;1-2-6-7(3,4)5;/h5-6H,1-2,7-9H2,3-4H3;2H2,1H3,(H,3,4,5);1H2/q+1;;/p-1.
What are the key properties of ethyl-methyl-bis(prop-2-enyl)azanium;ethyl sulfate;sulfane?
ethyl-methyl-bis(prop-2-enyl)azanium;ethyl sulfate;sulfane has a molecular weight of 299.46 g/mol, XLogP of 1.42, 7 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;ethyl sulfate;sulfane is sourced from PubChem (CID 175702679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).