bis(6-methylheptan-2-ylazanium);sulfate

C16H40N2O4S — CID 21149548

IUPACbis(6-methylheptan-2-ylazanium);sulfate
SMILESCC(C)CCCC(C)[NH3+].CC(C)CCCC(C)[NH3+].O=S(=O)([O-])[O-]
InChIInChI=1S/2C8H19N.H2O4S/c2*1-7(2)5-4-6-8(3)9;1-5(2,3)4/h2*7-8H,4-6,9H2,1-3H3;(H2,1,2,3,4)
InChIKeyRAIRKOPIVOPWKJ-UHFFFAOYSA-N
MW356.57 g/mol
LogP1.55
Rot. Bonds8

About bis(6-methylheptan-2-ylazanium);sulfate

bis(6-methylheptan-2-ylazanium);sulfate (PubChem CID 21149548) has the molecular formula C16H40N2O4S and a molecular weight of 356.57 g/mol. Its IUPAC name is bis(6-methylheptan-2-ylazanium);sulfate.

Molecular Properties

Compound Namebis(6-methylheptan-2-ylazanium);sulfate
PubChem CID21149548
Molecular FormulaC16H40N2O4S
Molecular Weight356.57 g/mol
Exact Mass356.27
IUPAC Namebis(6-methylheptan-2-ylazanium);sulfate
SMILESCC(C)CCCC(C)[NH3+].CC(C)CCCC(C)[NH3+].O=S(=O)([O-])[O-]
InChIInChI=1S/2C8H19N.H2O4S/c2*1-7(2)5-4-6-8(3)9;1-5(2,3)4/h2*7-8H,4-6,9H2,1-3H3;(H2,1,2,3,4)
InChIKeyRAIRKOPIVOPWKJ-UHFFFAOYSA-N
XLogP1.55
TPSA135.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.57
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 bis(6-methylheptan-2-ylazanium);sulfate?
The IUPAC name of bis(6-methylheptan-2-ylazanium);sulfate (CID 21149548) is bis(6-methylheptan-2-ylazanium);sulfate.
What is the SMILES notation for bis(6-methylheptan-2-ylazanium);sulfate?
The canonical SMILES for bis(6-methylheptan-2-ylazanium);sulfate is CC(C)CCCC(C)[NH3+].CC(C)CCCC(C)[NH3+].O=S(=O)([O-])[O-].
What is the InChIKey of bis(6-methylheptan-2-ylazanium);sulfate?
The InChIKey is RAIRKOPIVOPWKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H19N.H2O4S/c2*1-7(2)5-4-6-8(3)9;1-5(2,3)4/h2*7-8H,4-6,9H2,1-3H3;(H2,1,2,3,4).
What are the key properties of bis(6-methylheptan-2-ylazanium);sulfate?
bis(6-methylheptan-2-ylazanium);sulfate has a molecular weight of 356.57 g/mol, XLogP of 1.55, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(6-methylheptan-2-ylazanium);sulfate is sourced from PubChem (CID 21149548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).