4-[(Z)-2-phenylethenyl]-3-(pyridin-2-ylamino)benzene-1,2-disulfonic acid

C19H16N2O6S2 — CID 141179583

IUPAC4-[(Z)-2-phenylethenyl]-3-(pyridin-2-ylamino)benzene-1,2-disulfonic acid
SMILESO=S(=O)(O)c1ccc(/C=C\c2ccccc2)c(Nc2ccccn2)c1S(=O)(=O)O
InChIInChI=1S/C19H16N2O6S2/c22-28(23,24)16-12-11-15(10-9-14-6-2-1-3-7-14)18(19(16)29(25,26)27)21-17-8-4-5-13-20-17/h1-13H,(H,20,21)(H,22,23,24)(H,25,26,27)/b10-9-
InChIKeyDGGGYUCKWAYTPO-KTKRTIGZSA-N
MW432.48 g/mol
LogP3.49
Rot. Bonds6

About 4-[(Z)-2-phenylethenyl]-3-(pyridin-2-ylamino)benzene-1,2-disulfonic acid

4-[(Z)-2-phenylethenyl]-3-(pyridin-2-ylamino)benzene-1,2-disulfonic acid (PubChem CID 141179583) has the molecular formula C19H16N2O6S2 and a molecular weight of 432.48 g/mol. Its IUPAC name is 4-[(Z)-2-phenylethenyl]-3-(pyridin-2-ylamino)benzene-1,2-disulfonic acid.

Molecular Properties

Compound Name4-[(Z)-2-phenylethenyl]-3-(pyridin-2-ylamino)benzene-1,2-disulfonic acid
PubChem CID141179583
Molecular FormulaC19H16N2O6S2
Molecular Weight432.48 g/mol
Exact Mass432.04
IUPAC Name4-[(Z)-2-phenylethenyl]-3-(pyridin-2-ylamino)benzene-1,2-disulfonic acid
SMILESO=S(=O)(O)c1ccc(/C=C\c2ccccc2)c(Nc2ccccn2)c1S(=O)(=O)O
InChIInChI=1S/C19H16N2O6S2/c22-28(23,24)16-12-11-15(10-9-14-6-2-1-3-7-14)18(19(16)29(25,26)27)21-17-8-4-5-13-20-17/h1-13H,(H,20,21)(H,22,23,24)(H,25,26,27)/b10-9-
InChIKeyDGGGYUCKWAYTPO-KTKRTIGZSA-N
XLogP3.49
TPSA133.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', '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-[(Z)-2-phenylethenyl]-3-(pyridin-2-ylamino)benzene-1,2-disulfonic acid?
The IUPAC name of 4-[(Z)-2-phenylethenyl]-3-(pyridin-2-ylamino)benzene-1,2-disulfonic acid (CID 141179583) is 4-[(Z)-2-phenylethenyl]-3-(pyridin-2-ylamino)benzene-1,2-disulfonic acid.
What is the SMILES notation for 4-[(Z)-2-phenylethenyl]-3-(pyridin-2-ylamino)benzene-1,2-disulfonic acid?
The canonical SMILES for 4-[(Z)-2-phenylethenyl]-3-(pyridin-2-ylamino)benzene-1,2-disulfonic acid is O=S(=O)(O)c1ccc(/C=C\c2ccccc2)c(Nc2ccccn2)c1S(=O)(=O)O.
What is the InChIKey of 4-[(Z)-2-phenylethenyl]-3-(pyridin-2-ylamino)benzene-1,2-disulfonic acid?
The InChIKey is DGGGYUCKWAYTPO-KTKRTIGZSA-N. The full InChI is InChI=1S/C19H16N2O6S2/c22-28(23,24)16-12-11-15(10-9-14-6-2-1-3-7-14)18(19(16)29(25,26)27)21-17-8-4-5-13-20-17/h1-13H,(H,20,21)(H,22,23,24)(H,25,26,27)/b10-9-.
What are the key properties of 4-[(Z)-2-phenylethenyl]-3-(pyridin-2-ylamino)benzene-1,2-disulfonic acid?
4-[(Z)-2-phenylethenyl]-3-(pyridin-2-ylamino)benzene-1,2-disulfonic acid has a molecular weight of 432.48 g/mol, XLogP of 3.49, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-2-phenylethenyl]-3-(pyridin-2-ylamino)benzene-1,2-disulfonic acid is sourced from PubChem (CID 141179583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).