hydrogen sulfate;1,4,7-trimethyl-1,4,7-triazonan-1-ium

C9H23N3O4S — CID 10967555

IUPAChydrogen sulfate;1,4,7-trimethyl-1,4,7-triazonan-1-ium
SMILESCN1CCN(C)CC[NH+](C)CC1.O=S(=O)([O-])O
InChIInChI=1S/C9H21N3.H2O4S/c1-10-4-6-11(2)8-9-12(3)7-5-10;1-5(2,3)4/h4-9H2,1-3H3;(H2,1,2,3,4)
InChIKeyCGDSLSBXLOWUCF-UHFFFAOYSA-N
MW269.37 g/mol
LogP-2.62
Rot. Bonds

About hydrogen sulfate;1,4,7-trimethyl-1,4,7-triazonan-1-ium

hydrogen sulfate;1,4,7-trimethyl-1,4,7-triazonan-1-ium (PubChem CID 10967555) has the molecular formula C9H23N3O4S and a molecular weight of 269.37 g/mol. Its IUPAC name is hydrogen sulfate;1,4,7-trimethyl-1,4,7-triazonan-1-ium.

Molecular Properties

Compound Namehydrogen sulfate;1,4,7-trimethyl-1,4,7-triazonan-1-ium
PubChem CID10967555
Molecular FormulaC9H23N3O4S
Molecular Weight269.37 g/mol
Exact Mass269.14
IUPAC Namehydrogen sulfate;1,4,7-trimethyl-1,4,7-triazonan-1-ium
SMILESCN1CCN(C)CC[NH+](C)CC1.O=S(=O)([O-])O
InChIInChI=1S/C9H21N3.H2O4S/c1-10-4-6-11(2)8-9-12(3)7-5-10;1-5(2,3)4/h4-9H2,1-3H3;(H2,1,2,3,4)
InChIKeyCGDSLSBXLOWUCF-UHFFFAOYSA-N
XLogP-2.62
TPSA88.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 5-2.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 hydrogen sulfate;1,4,7-trimethyl-1,4,7-triazonan-1-ium?
The IUPAC name of hydrogen sulfate;1,4,7-trimethyl-1,4,7-triazonan-1-ium (CID 10967555) is hydrogen sulfate;1,4,7-trimethyl-1,4,7-triazonan-1-ium.
What is the SMILES notation for hydrogen sulfate;1,4,7-trimethyl-1,4,7-triazonan-1-ium?
The canonical SMILES for hydrogen sulfate;1,4,7-trimethyl-1,4,7-triazonan-1-ium is CN1CCN(C)CC[NH+](C)CC1.O=S(=O)([O-])O.
What is the InChIKey of hydrogen sulfate;1,4,7-trimethyl-1,4,7-triazonan-1-ium?
The InChIKey is CGDSLSBXLOWUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21N3.H2O4S/c1-10-4-6-11(2)8-9-12(3)7-5-10;1-5(2,3)4/h4-9H2,1-3H3;(H2,1,2,3,4).
What are the key properties of hydrogen sulfate;1,4,7-trimethyl-1,4,7-triazonan-1-ium?
hydrogen sulfate;1,4,7-trimethyl-1,4,7-triazonan-1-ium has a molecular weight of 269.37 g/mol, XLogP of -2.62, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hydrogen sulfate;1,4,7-trimethyl-1,4,7-triazonan-1-ium is sourced from PubChem (CID 10967555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).