(4-azaniumylphenyl)-ethyl-(2-hydroxyethyl)azanium sulfate

C10H18N2O5S — CID 70444705

IUPAC(4-azaniumylphenyl)-ethyl-(2-hydroxyethyl)azanium sulfate
SMILESCC[NH+](CCO)c1ccc([NH3+])cc1.O=S(=O)([O-])[O-]
InChIInChI=1S/C10H16N2O.H2O4S/c1-2-12(7-8-13)10-5-3-9(11)4-6-10;1-5(2,3)4/h3-6,13H,2,7-8,11H2,1H3;(H2,1,2,3,4)
InChIKeyKAJALVWKFPQZOO-UHFFFAOYSA-N
MW278.33 g/mol
LogP-2.25
Rot. Bonds4

About (4-azaniumylphenyl)-ethyl-(2-hydroxyethyl)azanium sulfate

(4-azaniumylphenyl)-ethyl-(2-hydroxyethyl)azanium sulfate (PubChem CID 70444705) has the molecular formula C10H18N2O5S and a molecular weight of 278.33 g/mol. Its IUPAC name is (4-azaniumylphenyl)-ethyl-(2-hydroxyethyl)azanium sulfate.

Molecular Properties

Compound Name(4-azaniumylphenyl)-ethyl-(2-hydroxyethyl)azanium sulfate
PubChem CID70444705
Molecular FormulaC10H18N2O5S
Molecular Weight278.33 g/mol
Exact Mass278.09
IUPAC Name(4-azaniumylphenyl)-ethyl-(2-hydroxyethyl)azanium sulfate
SMILESCC[NH+](CCO)c1ccc([NH3+])cc1.O=S(=O)([O-])[O-]
InChIInChI=1S/C10H16N2O.H2O4S/c1-2-12(7-8-13)10-5-3-9(11)4-6-10;1-5(2,3)4/h3-6,13H,2,7-8,11H2,1H3;(H2,1,2,3,4)
InChIKeyKAJALVWKFPQZOO-UHFFFAOYSA-N
XLogP-2.25
TPSA132.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 5-2.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', '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 (4-azaniumylphenyl)-ethyl-(2-hydroxyethyl)azanium sulfate?
The IUPAC name of (4-azaniumylphenyl)-ethyl-(2-hydroxyethyl)azanium sulfate (CID 70444705) is (4-azaniumylphenyl)-ethyl-(2-hydroxyethyl)azanium sulfate.
What is the SMILES notation for (4-azaniumylphenyl)-ethyl-(2-hydroxyethyl)azanium sulfate?
The canonical SMILES for (4-azaniumylphenyl)-ethyl-(2-hydroxyethyl)azanium sulfate is CC[NH+](CCO)c1ccc([NH3+])cc1.O=S(=O)([O-])[O-].
What is the InChIKey of (4-azaniumylphenyl)-ethyl-(2-hydroxyethyl)azanium sulfate?
The InChIKey is KAJALVWKFPQZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O.H2O4S/c1-2-12(7-8-13)10-5-3-9(11)4-6-10;1-5(2,3)4/h3-6,13H,2,7-8,11H2,1H3;(H2,1,2,3,4).
What are the key properties of (4-azaniumylphenyl)-ethyl-(2-hydroxyethyl)azanium sulfate?
(4-azaniumylphenyl)-ethyl-(2-hydroxyethyl)azanium sulfate has a molecular weight of 278.33 g/mol, XLogP of -2.25, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-azaniumylphenyl)-ethyl-(2-hydroxyethyl)azanium sulfate is sourced from PubChem (CID 70444705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).