3,4-dimethyl-6-[(prop-2-enylamino)methyl]cyclohex-3-ene-1-sulfonic acid

C12H21NO3S — CID 165458961

IUPAC3,4-dimethyl-6-[(prop-2-enylamino)methyl]cyclohex-3-ene-1-sulfonic acid
SMILESC=CCNCC1CC(C)=C(C)CC1S(=O)(=O)O
InChIInChI=1S/C12H21NO3S/c1-4-5-13-8-11-6-9(2)10(3)7-12(11)17(14,15)16/h4,11-13H,1,5-8H2,2-3H3,(H,14,15,16)
InChIKeyMBYVZGPPARBQCO-UHFFFAOYSA-N
MW259.37 g/mol
LogP1.76
Rot. Bonds5

About 3,4-dimethyl-6-[(prop-2-enylamino)methyl]cyclohex-3-ene-1-sulfonic acid

3,4-dimethyl-6-[(prop-2-enylamino)methyl]cyclohex-3-ene-1-sulfonic acid (PubChem CID 165458961) has the molecular formula C12H21NO3S and a molecular weight of 259.37 g/mol. Its IUPAC name is 3,4-dimethyl-6-[(prop-2-enylamino)methyl]cyclohex-3-ene-1-sulfonic acid.

Molecular Properties

Compound Name3,4-dimethyl-6-[(prop-2-enylamino)methyl]cyclohex-3-ene-1-sulfonic acid
PubChem CID165458961
Molecular FormulaC12H21NO3S
Molecular Weight259.37 g/mol
Exact Mass259.12
IUPAC Name3,4-dimethyl-6-[(prop-2-enylamino)methyl]cyclohex-3-ene-1-sulfonic acid
SMILESC=CCNCC1CC(C)=C(C)CC1S(=O)(=O)O
InChIInChI=1S/C12H21NO3S/c1-4-5-13-8-11-6-9(2)10(3)7-12(11)17(14,15)16/h4,11-13H,1,5-8H2,2-3H3,(H,14,15,16)
InChIKeyMBYVZGPPARBQCO-UHFFFAOYSA-N
XLogP1.76
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 3,4-dimethyl-6-[(prop-2-enylamino)methyl]cyclohex-3-ene-1-sulfonic acid?
The IUPAC name of 3,4-dimethyl-6-[(prop-2-enylamino)methyl]cyclohex-3-ene-1-sulfonic acid (CID 165458961) is 3,4-dimethyl-6-[(prop-2-enylamino)methyl]cyclohex-3-ene-1-sulfonic acid.
What is the SMILES notation for 3,4-dimethyl-6-[(prop-2-enylamino)methyl]cyclohex-3-ene-1-sulfonic acid?
The canonical SMILES for 3,4-dimethyl-6-[(prop-2-enylamino)methyl]cyclohex-3-ene-1-sulfonic acid is C=CCNCC1CC(C)=C(C)CC1S(=O)(=O)O.
What is the InChIKey of 3,4-dimethyl-6-[(prop-2-enylamino)methyl]cyclohex-3-ene-1-sulfonic acid?
The InChIKey is MBYVZGPPARBQCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3S/c1-4-5-13-8-11-6-9(2)10(3)7-12(11)17(14,15)16/h4,11-13H,1,5-8H2,2-3H3,(H,14,15,16).
What are the key properties of 3,4-dimethyl-6-[(prop-2-enylamino)methyl]cyclohex-3-ene-1-sulfonic acid?
3,4-dimethyl-6-[(prop-2-enylamino)methyl]cyclohex-3-ene-1-sulfonic acid has a molecular weight of 259.37 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-6-[(prop-2-enylamino)methyl]cyclohex-3-ene-1-sulfonic acid is sourced from PubChem (CID 165458961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).