ethyl sulfate;hexan-2-yl-bis(2-hydroxyethyl)azanium

C12H29NO6S — CID 3024026

IUPACethyl sulfate;hexan-2-yl-bis(2-hydroxyethyl)azanium
SMILESCCCCC(C)[NH+](CCO)CCO.CCOS(=O)(=O)[O-]
InChIInChI=1S/C10H23NO2.C2H6O4S/c1-3-4-5-10(2)11(6-8-12)7-9-13;1-2-6-7(3,4)5/h10,12-13H,3-9H2,1-2H3;2H2,1H3,(H,3,4,5)
InChIKeyZSXSTBDXLNXMEZ-UHFFFAOYSA-N
MW315.43 g/mol
LogP-1.08
Rot. Bonds10

About ethyl sulfate;hexan-2-yl-bis(2-hydroxyethyl)azanium

ethyl sulfate;hexan-2-yl-bis(2-hydroxyethyl)azanium (PubChem CID 3024026) has the molecular formula C12H29NO6S and a molecular weight of 315.43 g/mol. Its IUPAC name is ethyl sulfate;hexan-2-yl-bis(2-hydroxyethyl)azanium.

Molecular Properties

Compound Nameethyl sulfate;hexan-2-yl-bis(2-hydroxyethyl)azanium
PubChem CID3024026
Molecular FormulaC12H29NO6S
Molecular Weight315.43 g/mol
Exact Mass315.17
IUPAC Nameethyl sulfate;hexan-2-yl-bis(2-hydroxyethyl)azanium
SMILESCCCCC(C)[NH+](CCO)CCO.CCOS(=O)(=O)[O-]
InChIInChI=1S/C10H23NO2.C2H6O4S/c1-3-4-5-10(2)11(6-8-12)7-9-13;1-2-6-7(3,4)5/h10,12-13H,3-9H2,1-2H3;2H2,1H3,(H,3,4,5)
InChIKeyZSXSTBDXLNXMEZ-UHFFFAOYSA-N
XLogP-1.08
TPSA111.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.43
LogP ≤ 5-1.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 sulfate;hexan-2-yl-bis(2-hydroxyethyl)azanium?
The IUPAC name of ethyl sulfate;hexan-2-yl-bis(2-hydroxyethyl)azanium (CID 3024026) is ethyl sulfate;hexan-2-yl-bis(2-hydroxyethyl)azanium.
What is the SMILES notation for ethyl sulfate;hexan-2-yl-bis(2-hydroxyethyl)azanium?
The canonical SMILES for ethyl sulfate;hexan-2-yl-bis(2-hydroxyethyl)azanium is CCCCC(C)[NH+](CCO)CCO.CCOS(=O)(=O)[O-].
What is the InChIKey of ethyl sulfate;hexan-2-yl-bis(2-hydroxyethyl)azanium?
The InChIKey is ZSXSTBDXLNXMEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H23NO2.C2H6O4S/c1-3-4-5-10(2)11(6-8-12)7-9-13;1-2-6-7(3,4)5/h10,12-13H,3-9H2,1-2H3;2H2,1H3,(H,3,4,5).
What are the key properties of ethyl sulfate;hexan-2-yl-bis(2-hydroxyethyl)azanium?
ethyl sulfate;hexan-2-yl-bis(2-hydroxyethyl)azanium has a molecular weight of 315.43 g/mol, XLogP of -1.08, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl sulfate;hexan-2-yl-bis(2-hydroxyethyl)azanium is sourced from PubChem (CID 3024026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).