butane-1-sulfonate;hepta-1,6-dien-4-ylazanium

C11H23NO3S — CID 139988409

IUPACbutane-1-sulfonate;hepta-1,6-dien-4-ylazanium
SMILESC=CCC([NH3+])CC=C.CCCCS(=O)(=O)[O-]
InChIInChI=1S/C7H13N.C4H10O3S/c1-3-5-7(8)6-4-2;1-2-3-4-8(5,6)7/h3-4,7H,1-2,5-6,8H2;2-4H2,1H3,(H,5,6,7)
InChIKeyWLBJWRVRAZDUEI-UHFFFAOYSA-N
MW249.38 g/mol
LogP1.08
Rot. Bonds7

About butane-1-sulfonate;hepta-1,6-dien-4-ylazanium

butane-1-sulfonate;hepta-1,6-dien-4-ylazanium (PubChem CID 139988409) has the molecular formula C11H23NO3S and a molecular weight of 249.38 g/mol. Its IUPAC name is butane-1-sulfonate;hepta-1,6-dien-4-ylazanium.

Molecular Properties

Compound Namebutane-1-sulfonate;hepta-1,6-dien-4-ylazanium
PubChem CID139988409
Molecular FormulaC11H23NO3S
Molecular Weight249.38 g/mol
Exact Mass249.14
IUPAC Namebutane-1-sulfonate;hepta-1,6-dien-4-ylazanium
SMILESC=CCC([NH3+])CC=C.CCCCS(=O)(=O)[O-]
InChIInChI=1S/C7H13N.C4H10O3S/c1-3-5-7(8)6-4-2;1-2-3-4-8(5,6)7/h3-4,7H,1-2,5-6,8H2;2-4H2,1H3,(H,5,6,7)
InChIKeyWLBJWRVRAZDUEI-UHFFFAOYSA-N
XLogP1.08
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 51.08
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 butane-1-sulfonate;hepta-1,6-dien-4-ylazanium?
The IUPAC name of butane-1-sulfonate;hepta-1,6-dien-4-ylazanium (CID 139988409) is butane-1-sulfonate;hepta-1,6-dien-4-ylazanium.
What is the SMILES notation for butane-1-sulfonate;hepta-1,6-dien-4-ylazanium?
The canonical SMILES for butane-1-sulfonate;hepta-1,6-dien-4-ylazanium is C=CCC([NH3+])CC=C.CCCCS(=O)(=O)[O-].
What is the InChIKey of butane-1-sulfonate;hepta-1,6-dien-4-ylazanium?
The InChIKey is WLBJWRVRAZDUEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N.C4H10O3S/c1-3-5-7(8)6-4-2;1-2-3-4-8(5,6)7/h3-4,7H,1-2,5-6,8H2;2-4H2,1H3,(H,5,6,7).
What are the key properties of butane-1-sulfonate;hepta-1,6-dien-4-ylazanium?
butane-1-sulfonate;hepta-1,6-dien-4-ylazanium has a molecular weight of 249.38 g/mol, XLogP of 1.08, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1-sulfonate;hepta-1,6-dien-4-ylazanium is sourced from PubChem (CID 139988409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).