(2E)-8,8,9-trimethyl-4,5-dihydroazonine-5-sulfonic acid

C11H17NO3S — CID 163758838

IUPAC(2E)-8,8,9-trimethyl-4,5-dihydroazonine-5-sulfonic acid
SMILESC/C1=N/C=C/CC(S(=O)(=O)O)C=CC1(C)C
InChIInChI=1S/C11H17NO3S/c1-9-11(2,3)7-6-10(16(13,14)15)5-4-8-12-9/h4,6-8,10H,5H2,1-3H3,(H,13,14,15)/b7-6?,8-4+,12-9-
InChIKeyLWKNHYZGBRJMOW-FTHXFMIWSA-N
MW243.33 g/mol
LogP2.20
Rot. Bonds1

About (2E)-8,8,9-trimethyl-4,5-dihydroazonine-5-sulfonic acid

(2E)-8,8,9-trimethyl-4,5-dihydroazonine-5-sulfonic acid (PubChem CID 163758838) has the molecular formula C11H17NO3S and a molecular weight of 243.33 g/mol. Its IUPAC name is (2E)-8,8,9-trimethyl-4,5-dihydroazonine-5-sulfonic acid.

Molecular Properties

Compound Name(2E)-8,8,9-trimethyl-4,5-dihydroazonine-5-sulfonic acid
PubChem CID163758838
Molecular FormulaC11H17NO3S
Molecular Weight243.33 g/mol
Exact Mass243.09
IUPAC Name(2E)-8,8,9-trimethyl-4,5-dihydroazonine-5-sulfonic acid
SMILESC/C1=N/C=C/CC(S(=O)(=O)O)C=CC1(C)C
InChIInChI=1S/C11H17NO3S/c1-9-11(2,3)7-6-10(16(13,14)15)5-4-8-12-9/h4,6-8,10H,5H2,1-3H3,(H,13,14,15)/b7-6?,8-4+,12-9-
InChIKeyLWKNHYZGBRJMOW-FTHXFMIWSA-N
XLogP2.20
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 52.20
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 (2E)-8,8,9-trimethyl-4,5-dihydroazonine-5-sulfonic acid?
The IUPAC name of (2E)-8,8,9-trimethyl-4,5-dihydroazonine-5-sulfonic acid (CID 163758838) is (2E)-8,8,9-trimethyl-4,5-dihydroazonine-5-sulfonic acid.
What is the SMILES notation for (2E)-8,8,9-trimethyl-4,5-dihydroazonine-5-sulfonic acid?
The canonical SMILES for (2E)-8,8,9-trimethyl-4,5-dihydroazonine-5-sulfonic acid is C/C1=N/C=C/CC(S(=O)(=O)O)C=CC1(C)C.
What is the InChIKey of (2E)-8,8,9-trimethyl-4,5-dihydroazonine-5-sulfonic acid?
The InChIKey is LWKNHYZGBRJMOW-FTHXFMIWSA-N. The full InChI is InChI=1S/C11H17NO3S/c1-9-11(2,3)7-6-10(16(13,14)15)5-4-8-12-9/h4,6-8,10H,5H2,1-3H3,(H,13,14,15)/b7-6?,8-4+,12-9-.
What are the key properties of (2E)-8,8,9-trimethyl-4,5-dihydroazonine-5-sulfonic acid?
(2E)-8,8,9-trimethyl-4,5-dihydroazonine-5-sulfonic acid has a molecular weight of 243.33 g/mol, XLogP of 2.20, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-8,8,9-trimethyl-4,5-dihydroazonine-5-sulfonic acid is sourced from PubChem (CID 163758838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).