hepta-1,6-dien-4-ylazanium;propane-2-sulfonate

C10H21NO3S — CID 139988386

IUPAChepta-1,6-dien-4-ylazanium;propane-2-sulfonate
SMILESC=CCC([NH3+])CC=C.CC(C)S(=O)(=O)[O-]
InChIInChI=1S/C7H13N.C3H8O3S/c1-3-5-7(8)6-4-2;1-3(2)7(4,5)6/h3-4,7H,1-2,5-6,8H2;3H,1-2H3,(H,4,5,6)
InChIKeyAEOBUZAEDIOOQS-UHFFFAOYSA-N
MW235.35 g/mol
LogP0.69
Rot. Bonds5

About hepta-1,6-dien-4-ylazanium;propane-2-sulfonate

hepta-1,6-dien-4-ylazanium;propane-2-sulfonate (PubChem CID 139988386) has the molecular formula C10H21NO3S and a molecular weight of 235.35 g/mol. Its IUPAC name is hepta-1,6-dien-4-ylazanium;propane-2-sulfonate.

Molecular Properties

Compound Namehepta-1,6-dien-4-ylazanium;propane-2-sulfonate
PubChem CID139988386
Molecular FormulaC10H21NO3S
Molecular Weight235.35 g/mol
Exact Mass235.12
IUPAC Namehepta-1,6-dien-4-ylazanium;propane-2-sulfonate
SMILESC=CCC([NH3+])CC=C.CC(C)S(=O)(=O)[O-]
InChIInChI=1S/C7H13N.C3H8O3S/c1-3-5-7(8)6-4-2;1-3(2)7(4,5)6/h3-4,7H,1-2,5-6,8H2;3H,1-2H3,(H,4,5,6)
InChIKeyAEOBUZAEDIOOQS-UHFFFAOYSA-N
XLogP0.69
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hepta-1,6-dien-4-ylazanium;propane-2-sulfonate?
The IUPAC name of hepta-1,6-dien-4-ylazanium;propane-2-sulfonate (CID 139988386) is hepta-1,6-dien-4-ylazanium;propane-2-sulfonate.
What is the SMILES notation for hepta-1,6-dien-4-ylazanium;propane-2-sulfonate?
The canonical SMILES for hepta-1,6-dien-4-ylazanium;propane-2-sulfonate is C=CCC([NH3+])CC=C.CC(C)S(=O)(=O)[O-].
What is the InChIKey of hepta-1,6-dien-4-ylazanium;propane-2-sulfonate?
The InChIKey is AEOBUZAEDIOOQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N.C3H8O3S/c1-3-5-7(8)6-4-2;1-3(2)7(4,5)6/h3-4,7H,1-2,5-6,8H2;3H,1-2H3,(H,4,5,6).
What are the key properties of hepta-1,6-dien-4-ylazanium;propane-2-sulfonate?
hepta-1,6-dien-4-ylazanium;propane-2-sulfonate has a molecular weight of 235.35 g/mol, XLogP of 0.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hepta-1,6-dien-4-ylazanium;propane-2-sulfonate is sourced from PubChem (CID 139988386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).