bis(1-nitrososulfanylpiperidin-1-ium);sulfate

C10H22N4O6S3 — CID 161209667

IUPACbis(1-nitrososulfanylpiperidin-1-ium);sulfate
SMILESO=NS[NH+]1CCCCC1.O=NS[NH+]1CCCCC1.O=S(=O)([O-])[O-]
InChIInChI=1S/2C5H10N2OS.H2O4S/c2*8-6-9-7-4-2-1-3-5-7;1-5(2,3)4/h2*1-5H2;(H2,1,2,3,4)
InChIKeyIXDNKFHCQHELNM-UHFFFAOYSA-N
MW390.51 g/mol
LogP-0.57
Rot. Bonds4

About bis(1-nitrososulfanylpiperidin-1-ium);sulfate

bis(1-nitrososulfanylpiperidin-1-ium);sulfate (PubChem CID 161209667) has the molecular formula C10H22N4O6S3 and a molecular weight of 390.51 g/mol. Its IUPAC name is bis(1-nitrososulfanylpiperidin-1-ium);sulfate.

Molecular Properties

Compound Namebis(1-nitrososulfanylpiperidin-1-ium);sulfate
PubChem CID161209667
Molecular FormulaC10H22N4O6S3
Molecular Weight390.51 g/mol
Exact Mass390.07
IUPAC Namebis(1-nitrososulfanylpiperidin-1-ium);sulfate
SMILESO=NS[NH+]1CCCCC1.O=NS[NH+]1CCCCC1.O=S(=O)([O-])[O-]
InChIInChI=1S/2C5H10N2OS.H2O4S/c2*8-6-9-7-4-2-1-3-5-7;1-5(2,3)4/h2*1-5H2;(H2,1,2,3,4)
InChIKeyIXDNKFHCQHELNM-UHFFFAOYSA-N
XLogP-0.57
TPSA148.00 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 5-0.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(1-nitrososulfanylpiperidin-1-ium);sulfate?
The IUPAC name of bis(1-nitrososulfanylpiperidin-1-ium);sulfate (CID 161209667) is bis(1-nitrososulfanylpiperidin-1-ium);sulfate.
What is the SMILES notation for bis(1-nitrososulfanylpiperidin-1-ium);sulfate?
The canonical SMILES for bis(1-nitrososulfanylpiperidin-1-ium);sulfate is O=NS[NH+]1CCCCC1.O=NS[NH+]1CCCCC1.O=S(=O)([O-])[O-].
What is the InChIKey of bis(1-nitrososulfanylpiperidin-1-ium);sulfate?
The InChIKey is IXDNKFHCQHELNM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H10N2OS.H2O4S/c2*8-6-9-7-4-2-1-3-5-7;1-5(2,3)4/h2*1-5H2;(H2,1,2,3,4).
What are the key properties of bis(1-nitrososulfanylpiperidin-1-ium);sulfate?
bis(1-nitrososulfanylpiperidin-1-ium);sulfate has a molecular weight of 390.51 g/mol, XLogP of -0.57, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-nitrososulfanylpiperidin-1-ium);sulfate is sourced from PubChem (CID 161209667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).