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

C10H18N2O3S — CID 174703211

IUPAC1,4-bis(ethylamino)cyclohexa-2,4-diene-1-sulfonic acid
SMILESCCNC1=CCC(NCC)(S(=O)(=O)O)C=C1
InChIInChI=1S/C10H18N2O3S/c1-3-11-9-5-7-10(8-6-9,12-4-2)16(13,14)15/h5-7,11-12H,3-4,8H2,1-2H3,(H,13,14,15)
InChIKeyTZLGJZCVWFFCGO-UHFFFAOYSA-N
MW246.33 g/mol
LogP0.63
Rot. Bonds5

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

1,4-bis(ethylamino)cyclohexa-2,4-diene-1-sulfonic acid (PubChem CID 174703211) has the molecular formula C10H18N2O3S and a molecular weight of 246.33 g/mol. Its IUPAC name is 1,4-bis(ethylamino)cyclohexa-2,4-diene-1-sulfonic acid.

Molecular Properties

Compound Name1,4-bis(ethylamino)cyclohexa-2,4-diene-1-sulfonic acid
PubChem CID174703211
Molecular FormulaC10H18N2O3S
Molecular Weight246.33 g/mol
Exact Mass246.10
IUPAC Name1,4-bis(ethylamino)cyclohexa-2,4-diene-1-sulfonic acid
SMILESCCNC1=CCC(NCC)(S(=O)(=O)O)C=C1
InChIInChI=1S/C10H18N2O3S/c1-3-11-9-5-7-10(8-6-9,12-4-2)16(13,14)15/h5-7,11-12H,3-4,8H2,1-2H3,(H,13,14,15)
InChIKeyTZLGJZCVWFFCGO-UHFFFAOYSA-N
XLogP0.63
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 50.63
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 1,4-bis(ethylamino)cyclohexa-2,4-diene-1-sulfonic acid?
The IUPAC name of 1,4-bis(ethylamino)cyclohexa-2,4-diene-1-sulfonic acid (CID 174703211) is 1,4-bis(ethylamino)cyclohexa-2,4-diene-1-sulfonic acid.
What is the SMILES notation for 1,4-bis(ethylamino)cyclohexa-2,4-diene-1-sulfonic acid?
The canonical SMILES for 1,4-bis(ethylamino)cyclohexa-2,4-diene-1-sulfonic acid is CCNC1=CCC(NCC)(S(=O)(=O)O)C=C1.
What is the InChIKey of 1,4-bis(ethylamino)cyclohexa-2,4-diene-1-sulfonic acid?
The InChIKey is TZLGJZCVWFFCGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O3S/c1-3-11-9-5-7-10(8-6-9,12-4-2)16(13,14)15/h5-7,11-12H,3-4,8H2,1-2H3,(H,13,14,15).
What are the key properties of 1,4-bis(ethylamino)cyclohexa-2,4-diene-1-sulfonic acid?
1,4-bis(ethylamino)cyclohexa-2,4-diene-1-sulfonic acid has a molecular weight of 246.33 g/mol, XLogP of 0.63, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(ethylamino)cyclohexa-2,4-diene-1-sulfonic acid is sourced from PubChem (CID 174703211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).