4-(methylamino)-3-(2-methylbut-3-en-2-yl)cyclohexa-1,3-diene-1-sulfonic acid

C12H19NO3S — CID 167238548

IUPAC4-(methylamino)-3-(2-methylbut-3-en-2-yl)cyclohexa-1,3-diene-1-sulfonic acid
SMILESC=CC(C)(C)C1=C(NC)CCC(S(=O)(=O)O)=C1
InChIInChI=1S/C12H19NO3S/c1-5-12(2,3)10-8-9(17(14,15)16)6-7-11(10)13-4/h5,8,13H,1,6-7H2,2-4H3,(H,14,15,16)
InChIKeyZZJFWRNBGNIZEB-UHFFFAOYSA-N
MW257.35 g/mol
LogP2.24
Rot. Bonds4

About 4-(methylamino)-3-(2-methylbut-3-en-2-yl)cyclohexa-1,3-diene-1-sulfonic acid

4-(methylamino)-3-(2-methylbut-3-en-2-yl)cyclohexa-1,3-diene-1-sulfonic acid (PubChem CID 167238548) has the molecular formula C12H19NO3S and a molecular weight of 257.35 g/mol. Its IUPAC name is 4-(methylamino)-3-(2-methylbut-3-en-2-yl)cyclohexa-1,3-diene-1-sulfonic acid.

Molecular Properties

Compound Name4-(methylamino)-3-(2-methylbut-3-en-2-yl)cyclohexa-1,3-diene-1-sulfonic acid
PubChem CID167238548
Molecular FormulaC12H19NO3S
Molecular Weight257.35 g/mol
Exact Mass257.11
IUPAC Name4-(methylamino)-3-(2-methylbut-3-en-2-yl)cyclohexa-1,3-diene-1-sulfonic acid
SMILESC=CC(C)(C)C1=C(NC)CCC(S(=O)(=O)O)=C1
InChIInChI=1S/C12H19NO3S/c1-5-12(2,3)10-8-9(17(14,15)16)6-7-11(10)13-4/h5,8,13H,1,6-7H2,2-4H3,(H,14,15,16)
InChIKeyZZJFWRNBGNIZEB-UHFFFAOYSA-N
XLogP2.24
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 52.24
H-Bond Donors ≤ 52
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 4-(methylamino)-3-(2-methylbut-3-en-2-yl)cyclohexa-1,3-diene-1-sulfonic acid?
The IUPAC name of 4-(methylamino)-3-(2-methylbut-3-en-2-yl)cyclohexa-1,3-diene-1-sulfonic acid (CID 167238548) is 4-(methylamino)-3-(2-methylbut-3-en-2-yl)cyclohexa-1,3-diene-1-sulfonic acid.
What is the SMILES notation for 4-(methylamino)-3-(2-methylbut-3-en-2-yl)cyclohexa-1,3-diene-1-sulfonic acid?
The canonical SMILES for 4-(methylamino)-3-(2-methylbut-3-en-2-yl)cyclohexa-1,3-diene-1-sulfonic acid is C=CC(C)(C)C1=C(NC)CCC(S(=O)(=O)O)=C1.
What is the InChIKey of 4-(methylamino)-3-(2-methylbut-3-en-2-yl)cyclohexa-1,3-diene-1-sulfonic acid?
The InChIKey is ZZJFWRNBGNIZEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S/c1-5-12(2,3)10-8-9(17(14,15)16)6-7-11(10)13-4/h5,8,13H,1,6-7H2,2-4H3,(H,14,15,16).
What are the key properties of 4-(methylamino)-3-(2-methylbut-3-en-2-yl)cyclohexa-1,3-diene-1-sulfonic acid?
4-(methylamino)-3-(2-methylbut-3-en-2-yl)cyclohexa-1,3-diene-1-sulfonic acid has a molecular weight of 257.35 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylamino)-3-(2-methylbut-3-en-2-yl)cyclohexa-1,3-diene-1-sulfonic acid is sourced from PubChem (CID 167238548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).