1,5-bis(methylamino)cyclohexa-2,4-diene-1-sulfonic acid

C8H14N2O3S — CID 175475779

IUPAC1,5-bis(methylamino)cyclohexa-2,4-diene-1-sulfonic acid
SMILESCNC1=CC=CC(NC)(S(=O)(=O)O)C1
InChIInChI=1S/C8H14N2O3S/c1-9-7-4-3-5-8(6-7,10-2)14(11,12)13/h3-5,9-10H,6H2,1-2H3,(H,11,12,13)
InChIKeyROIKZVXHQWSSQQ-UHFFFAOYSA-N
MW218.28 g/mol
LogP-0.15
Rot. Bonds3

About 1,5-bis(methylamino)cyclohexa-2,4-diene-1-sulfonic acid

1,5-bis(methylamino)cyclohexa-2,4-diene-1-sulfonic acid (PubChem CID 175475779) has the molecular formula C8H14N2O3S and a molecular weight of 218.28 g/mol. Its IUPAC name is 1,5-bis(methylamino)cyclohexa-2,4-diene-1-sulfonic acid.

Molecular Properties

Compound Name1,5-bis(methylamino)cyclohexa-2,4-diene-1-sulfonic acid
PubChem CID175475779
Molecular FormulaC8H14N2O3S
Molecular Weight218.28 g/mol
Exact Mass218.07
IUPAC Name1,5-bis(methylamino)cyclohexa-2,4-diene-1-sulfonic acid
SMILESCNC1=CC=CC(NC)(S(=O)(=O)O)C1
InChIInChI=1S/C8H14N2O3S/c1-9-7-4-3-5-8(6-7,10-2)14(11,12)13/h3-5,9-10H,6H2,1-2H3,(H,11,12,13)
InChIKeyROIKZVXHQWSSQQ-UHFFFAOYSA-N
XLogP-0.15
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.28
LogP ≤ 5-0.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,5-bis(methylamino)cyclohexa-2,4-diene-1-sulfonic acid?
The IUPAC name of 1,5-bis(methylamino)cyclohexa-2,4-diene-1-sulfonic acid (CID 175475779) is 1,5-bis(methylamino)cyclohexa-2,4-diene-1-sulfonic acid.
What is the SMILES notation for 1,5-bis(methylamino)cyclohexa-2,4-diene-1-sulfonic acid?
The canonical SMILES for 1,5-bis(methylamino)cyclohexa-2,4-diene-1-sulfonic acid is CNC1=CC=CC(NC)(S(=O)(=O)O)C1.
What is the InChIKey of 1,5-bis(methylamino)cyclohexa-2,4-diene-1-sulfonic acid?
The InChIKey is ROIKZVXHQWSSQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O3S/c1-9-7-4-3-5-8(6-7,10-2)14(11,12)13/h3-5,9-10H,6H2,1-2H3,(H,11,12,13).
What are the key properties of 1,5-bis(methylamino)cyclohexa-2,4-diene-1-sulfonic acid?
1,5-bis(methylamino)cyclohexa-2,4-diene-1-sulfonic acid has a molecular weight of 218.28 g/mol, XLogP of -0.15, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis(methylamino)cyclohexa-2,4-diene-1-sulfonic acid is sourced from PubChem (CID 175475779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).