6-[[amino(methyl)amino]methyl]-3,4-dimethylcyclohex-3-ene-1-sulfonic acid

C10H20N2O3S — CID 165452218

IUPAC6-[[amino(methyl)amino]methyl]-3,4-dimethylcyclohex-3-ene-1-sulfonic acid
SMILESCC1=C(C)CC(S(=O)(=O)O)C(CN(C)N)C1
InChIInChI=1S/C10H20N2O3S/c1-7-4-9(6-12(3)11)10(5-8(7)2)16(13,14)15/h9-10H,4-6,11H2,1-3H3,(H,13,14,15)
InChIKeyCZBGBMRCRJVYPY-UHFFFAOYSA-N
MW248.35 g/mol
LogP0.79
Rot. Bonds3

About 6-[[amino(methyl)amino]methyl]-3,4-dimethylcyclohex-3-ene-1-sulfonic acid

6-[[amino(methyl)amino]methyl]-3,4-dimethylcyclohex-3-ene-1-sulfonic acid (PubChem CID 165452218) has the molecular formula C10H20N2O3S and a molecular weight of 248.35 g/mol. Its IUPAC name is 6-[[amino(methyl)amino]methyl]-3,4-dimethylcyclohex-3-ene-1-sulfonic acid.

Molecular Properties

Compound Name6-[[amino(methyl)amino]methyl]-3,4-dimethylcyclohex-3-ene-1-sulfonic acid
PubChem CID165452218
Molecular FormulaC10H20N2O3S
Molecular Weight248.35 g/mol
Exact Mass248.12
IUPAC Name6-[[amino(methyl)amino]methyl]-3,4-dimethylcyclohex-3-ene-1-sulfonic acid
SMILESCC1=C(C)CC(S(=O)(=O)O)C(CN(C)N)C1
InChIInChI=1S/C10H20N2O3S/c1-7-4-9(6-12(3)11)10(5-8(7)2)16(13,14)15/h9-10H,4-6,11H2,1-3H3,(H,13,14,15)
InChIKeyCZBGBMRCRJVYPY-UHFFFAOYSA-N
XLogP0.79
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[amino(methyl)amino]methyl]-3,4-dimethylcyclohex-3-ene-1-sulfonic acid?
The IUPAC name of 6-[[amino(methyl)amino]methyl]-3,4-dimethylcyclohex-3-ene-1-sulfonic acid (CID 165452218) is 6-[[amino(methyl)amino]methyl]-3,4-dimethylcyclohex-3-ene-1-sulfonic acid.
What is the SMILES notation for 6-[[amino(methyl)amino]methyl]-3,4-dimethylcyclohex-3-ene-1-sulfonic acid?
The canonical SMILES for 6-[[amino(methyl)amino]methyl]-3,4-dimethylcyclohex-3-ene-1-sulfonic acid is CC1=C(C)CC(S(=O)(=O)O)C(CN(C)N)C1.
What is the InChIKey of 6-[[amino(methyl)amino]methyl]-3,4-dimethylcyclohex-3-ene-1-sulfonic acid?
The InChIKey is CZBGBMRCRJVYPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O3S/c1-7-4-9(6-12(3)11)10(5-8(7)2)16(13,14)15/h9-10H,4-6,11H2,1-3H3,(H,13,14,15).
What are the key properties of 6-[[amino(methyl)amino]methyl]-3,4-dimethylcyclohex-3-ene-1-sulfonic acid?
6-[[amino(methyl)amino]methyl]-3,4-dimethylcyclohex-3-ene-1-sulfonic acid has a molecular weight of 248.35 g/mol, XLogP of 0.79, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[amino(methyl)amino]methyl]-3,4-dimethylcyclohex-3-ene-1-sulfonic acid is sourced from PubChem (CID 165452218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).