(2E,4E)-1-methyliminohexa-2,4-diene-2,5-disulfonic acid

C7H11NO6S2 — CID 90443156

IUPAC(2E,4E)-1-methyliminohexa-2,4-diene-2,5-disulfonic acid
SMILESC/N=C/C(=C\C=C(/C)S(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C7H11NO6S2/c1-6(15(9,10)11)3-4-7(5-8-2)16(12,13)14/h3-5H,1-2H3,(H,9,10,11)(H,12,13,14)/b6-3+,7-4+,8-5+
InChIKeyNWZDKJYLYRIHAI-GQFDIYCXSA-N
MW269.30 g/mol
LogP0.25
Rot. Bonds4

About (2E,4E)-1-methyliminohexa-2,4-diene-2,5-disulfonic acid

(2E,4E)-1-methyliminohexa-2,4-diene-2,5-disulfonic acid (PubChem CID 90443156) has the molecular formula C7H11NO6S2 and a molecular weight of 269.30 g/mol. Its IUPAC name is (2E,4E)-1-methyliminohexa-2,4-diene-2,5-disulfonic acid.

Molecular Properties

Compound Name(2E,4E)-1-methyliminohexa-2,4-diene-2,5-disulfonic acid
PubChem CID90443156
Molecular FormulaC7H11NO6S2
Molecular Weight269.30 g/mol
Exact Mass269.00
IUPAC Name(2E,4E)-1-methyliminohexa-2,4-diene-2,5-disulfonic acid
SMILESC/N=C/C(=C\C=C(/C)S(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C7H11NO6S2/c1-6(15(9,10)11)3-4-7(5-8-2)16(12,13)14/h3-5H,1-2H3,(H,9,10,11)(H,12,13,14)/b6-3+,7-4+,8-5+
InChIKeyNWZDKJYLYRIHAI-GQFDIYCXSA-N
XLogP0.25
TPSA121.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', '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,4E)-1-methyliminohexa-2,4-diene-2,5-disulfonic acid?
The IUPAC name of (2E,4E)-1-methyliminohexa-2,4-diene-2,5-disulfonic acid (CID 90443156) is (2E,4E)-1-methyliminohexa-2,4-diene-2,5-disulfonic acid.
What is the SMILES notation for (2E,4E)-1-methyliminohexa-2,4-diene-2,5-disulfonic acid?
The canonical SMILES for (2E,4E)-1-methyliminohexa-2,4-diene-2,5-disulfonic acid is C/N=C/C(=C\C=C(/C)S(=O)(=O)O)S(=O)(=O)O.
What is the InChIKey of (2E,4E)-1-methyliminohexa-2,4-diene-2,5-disulfonic acid?
The InChIKey is NWZDKJYLYRIHAI-GQFDIYCXSA-N. The full InChI is InChI=1S/C7H11NO6S2/c1-6(15(9,10)11)3-4-7(5-8-2)16(12,13)14/h3-5H,1-2H3,(H,9,10,11)(H,12,13,14)/b6-3+,7-4+,8-5+.
What are the key properties of (2E,4E)-1-methyliminohexa-2,4-diene-2,5-disulfonic acid?
(2E,4E)-1-methyliminohexa-2,4-diene-2,5-disulfonic acid has a molecular weight of 269.30 g/mol, XLogP of 0.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-1-methyliminohexa-2,4-diene-2,5-disulfonic acid is sourced from PubChem (CID 90443156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).