CID 162336285

C7H19NNaO7S — CID 162336285

IUPAC—
SMILESO.O=S(=O)(O)CC(O)CN(CCO)CCO.[Na]
InChIInChI=1S/C7H17NO6S.Na.H2O/c9-3-1-8(2-4-10)5-7(11)6-15(12,13)14;;/h7,9-11H,1-6H2,(H,12,13,14);;1H2
InChIKeyWNOAAGWOLZDBHY-UHFFFAOYSA-N
MW284.29 g/mol
LogP-3.68
Rot. Bonds8

About CID 162336285

CID 162336285 (PubChem CID 162336285) has the molecular formula C7H19NNaO7S and a molecular weight of 284.29 g/mol.

Molecular Properties

Compound NameCID 162336285
PubChem CID162336285
Molecular FormulaC7H19NNaO7S
Molecular Weight284.29 g/mol
Exact Mass284.08
IUPAC Name—
SMILESO.O=S(=O)(O)CC(O)CN(CCO)CCO.[Na]
InChIInChI=1S/C7H17NO6S.Na.H2O/c9-3-1-8(2-4-10)5-7(11)6-15(12,13)14;;/h7,9-11H,1-6H2,(H,12,13,14);;1H2
InChIKeyWNOAAGWOLZDBHY-UHFFFAOYSA-N
XLogP-3.68
TPSA149.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 5-3.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 162336285?
The IUPAC name of CID 162336285 (CID 162336285) is not available.
What is the SMILES notation for CID 162336285?
The canonical SMILES for CID 162336285 is O.O=S(=O)(O)CC(O)CN(CCO)CCO.[Na].
What is the InChIKey of CID 162336285?
The InChIKey is WNOAAGWOLZDBHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17NO6S.Na.H2O/c9-3-1-8(2-4-10)5-7(11)6-15(12,13)14;;/h7,9-11H,1-6H2,(H,12,13,14);;1H2.
What are the key properties of CID 162336285?
CID 162336285 has a molecular weight of 284.29 g/mol, XLogP of -3.68, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162336285 is sourced from PubChem (CID 162336285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).