1-[dimethyl(prop-2-enyl)azaniumyl]propane-1-sulfonate

C8H17NO3S — CID 87065135

IUPAC1-[dimethyl(prop-2-enyl)azaniumyl]propane-1-sulfonate
SMILESC=CC[N+](C)(C)C(CC)S(=O)(=O)[O-]
InChIInChI=1S/C8H17NO3S/c1-5-7-9(3,4)8(6-2)13(10,11)12/h5,8H,1,6-7H2,2-4H3
InChIKeyXBNBZJRULQLXAM-UHFFFAOYSA-N
MW207.29 g/mol
LogP0.53
Rot. Bonds5

About 1-[dimethyl(prop-2-enyl)azaniumyl]propane-1-sulfonate

1-[dimethyl(prop-2-enyl)azaniumyl]propane-1-sulfonate (PubChem CID 87065135) has the molecular formula C8H17NO3S and a molecular weight of 207.29 g/mol. Its IUPAC name is 1-[dimethyl(prop-2-enyl)azaniumyl]propane-1-sulfonate.

Molecular Properties

Compound Name1-[dimethyl(prop-2-enyl)azaniumyl]propane-1-sulfonate
PubChem CID87065135
Molecular FormulaC8H17NO3S
Molecular Weight207.29 g/mol
Exact Mass207.09
IUPAC Name1-[dimethyl(prop-2-enyl)azaniumyl]propane-1-sulfonate
SMILESC=CC[N+](C)(C)C(CC)S(=O)(=O)[O-]
InChIInChI=1S/C8H17NO3S/c1-5-7-9(3,4)8(6-2)13(10,11)12/h5,8H,1,6-7H2,2-4H3
InChIKeyXBNBZJRULQLXAM-UHFFFAOYSA-N
XLogP0.53
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.29
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[dimethyl(prop-2-enyl)azaniumyl]propane-1-sulfonate?
The IUPAC name of 1-[dimethyl(prop-2-enyl)azaniumyl]propane-1-sulfonate (CID 87065135) is 1-[dimethyl(prop-2-enyl)azaniumyl]propane-1-sulfonate.
What is the SMILES notation for 1-[dimethyl(prop-2-enyl)azaniumyl]propane-1-sulfonate?
The canonical SMILES for 1-[dimethyl(prop-2-enyl)azaniumyl]propane-1-sulfonate is C=CC[N+](C)(C)C(CC)S(=O)(=O)[O-].
What is the InChIKey of 1-[dimethyl(prop-2-enyl)azaniumyl]propane-1-sulfonate?
The InChIKey is XBNBZJRULQLXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO3S/c1-5-7-9(3,4)8(6-2)13(10,11)12/h5,8H,1,6-7H2,2-4H3.
What are the key properties of 1-[dimethyl(prop-2-enyl)azaniumyl]propane-1-sulfonate?
1-[dimethyl(prop-2-enyl)azaniumyl]propane-1-sulfonate has a molecular weight of 207.29 g/mol, XLogP of 0.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[dimethyl(prop-2-enyl)azaniumyl]propane-1-sulfonate is sourced from PubChem (CID 87065135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).