1-(dimethylamino)hex-5-ene-3-sulfonic acid

C8H17NO3S — CID 87170738

IUPAC1-(dimethylamino)hex-5-ene-3-sulfonic acid
SMILESC=CCC(CCN(C)C)S(=O)(=O)O
InChIInChI=1S/C8H17NO3S/c1-4-5-8(13(10,11)12)6-7-9(2)3/h4,8H,1,5-7H2,2-3H3,(H,10,11,12)
InChIKeyMYGIDKIMMMLZKN-UHFFFAOYSA-N
MW207.29 g/mol
LogP0.77
Rot. Bonds6

About 1-(dimethylamino)hex-5-ene-3-sulfonic acid

1-(dimethylamino)hex-5-ene-3-sulfonic acid (PubChem CID 87170738) has the molecular formula C8H17NO3S and a molecular weight of 207.29 g/mol. Its IUPAC name is 1-(dimethylamino)hex-5-ene-3-sulfonic acid.

Molecular Properties

Compound Name1-(dimethylamino)hex-5-ene-3-sulfonic acid
PubChem CID87170738
Molecular FormulaC8H17NO3S
Molecular Weight207.29 g/mol
Exact Mass207.09
IUPAC Name1-(dimethylamino)hex-5-ene-3-sulfonic acid
SMILESC=CCC(CCN(C)C)S(=O)(=O)O
InChIInChI=1S/C8H17NO3S/c1-4-5-8(13(10,11)12)6-7-9(2)3/h4,8H,1,5-7H2,2-3H3,(H,10,11,12)
InChIKeyMYGIDKIMMMLZKN-UHFFFAOYSA-N
XLogP0.77
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.29
LogP ≤ 50.77
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 1-(dimethylamino)hex-5-ene-3-sulfonic acid?
The IUPAC name of 1-(dimethylamino)hex-5-ene-3-sulfonic acid (CID 87170738) is 1-(dimethylamino)hex-5-ene-3-sulfonic acid.
What is the SMILES notation for 1-(dimethylamino)hex-5-ene-3-sulfonic acid?
The canonical SMILES for 1-(dimethylamino)hex-5-ene-3-sulfonic acid is C=CCC(CCN(C)C)S(=O)(=O)O.
What is the InChIKey of 1-(dimethylamino)hex-5-ene-3-sulfonic acid?
The InChIKey is MYGIDKIMMMLZKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO3S/c1-4-5-8(13(10,11)12)6-7-9(2)3/h4,8H,1,5-7H2,2-3H3,(H,10,11,12).
What are the key properties of 1-(dimethylamino)hex-5-ene-3-sulfonic acid?
1-(dimethylamino)hex-5-ene-3-sulfonic acid has a molecular weight of 207.29 g/mol, XLogP of 0.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethylamino)hex-5-ene-3-sulfonic acid is sourced from PubChem (CID 87170738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).