diamino 1-phenyl-2-(2,3,4,5-tetraaminophenyl)ethene-1,2-disulfonate

C14H18N6O6S2 — CID 57136981

IUPACdiamino 1-phenyl-2-(2,3,4,5-tetraaminophenyl)ethene-1,2-disulfonate
SMILESNOS(=O)(=O)C(=C(c1cc(N)c(N)c(N)c1N)S(=O)(=O)ON)c1ccccc1
InChIInChI=1S/C14H18N6O6S2/c15-9-6-8(10(16)12(18)11(9)17)14(28(23,24)26-20)13(27(21,22)25-19)7-4-2-1-3-5-7/h1-6H,15-20H2
InChIKeyVKGIHXHULNIJEZ-UHFFFAOYSA-N
MW430.47 g/mol
LogP-0.72
Rot. Bonds6

About diamino 1-phenyl-2-(2,3,4,5-tetraaminophenyl)ethene-1,2-disulfonate

diamino 1-phenyl-2-(2,3,4,5-tetraaminophenyl)ethene-1,2-disulfonate (PubChem CID 57136981) has the molecular formula C14H18N6O6S2 and a molecular weight of 430.47 g/mol. Its IUPAC name is diamino 1-phenyl-2-(2,3,4,5-tetraaminophenyl)ethene-1,2-disulfonate.

Molecular Properties

Compound Namediamino 1-phenyl-2-(2,3,4,5-tetraaminophenyl)ethene-1,2-disulfonate
PubChem CID57136981
Molecular FormulaC14H18N6O6S2
Molecular Weight430.47 g/mol
Exact Mass430.07
IUPAC Namediamino 1-phenyl-2-(2,3,4,5-tetraaminophenyl)ethene-1,2-disulfonate
SMILESNOS(=O)(=O)C(=C(c1cc(N)c(N)c(N)c1N)S(=O)(=O)ON)c1ccccc1
InChIInChI=1S/C14H18N6O6S2/c15-9-6-8(10(16)12(18)11(9)17)14(28(23,24)26-20)13(27(21,22)25-19)7-4-2-1-3-5-7/h1-6H,15-20H2
InChIKeyVKGIHXHULNIJEZ-UHFFFAOYSA-N
XLogP-0.72
TPSA242.86 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500430.47
LogP ≤ 5-0.72
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diamino 1-phenyl-2-(2,3,4,5-tetraaminophenyl)ethene-1,2-disulfonate?
The IUPAC name of diamino 1-phenyl-2-(2,3,4,5-tetraaminophenyl)ethene-1,2-disulfonate (CID 57136981) is diamino 1-phenyl-2-(2,3,4,5-tetraaminophenyl)ethene-1,2-disulfonate.
What is the SMILES notation for diamino 1-phenyl-2-(2,3,4,5-tetraaminophenyl)ethene-1,2-disulfonate?
The canonical SMILES for diamino 1-phenyl-2-(2,3,4,5-tetraaminophenyl)ethene-1,2-disulfonate is NOS(=O)(=O)C(=C(c1cc(N)c(N)c(N)c1N)S(=O)(=O)ON)c1ccccc1.
What is the InChIKey of diamino 1-phenyl-2-(2,3,4,5-tetraaminophenyl)ethene-1,2-disulfonate?
The InChIKey is VKGIHXHULNIJEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6O6S2/c15-9-6-8(10(16)12(18)11(9)17)14(28(23,24)26-20)13(27(21,22)25-19)7-4-2-1-3-5-7/h1-6H,15-20H2.
What are the key properties of diamino 1-phenyl-2-(2,3,4,5-tetraaminophenyl)ethene-1,2-disulfonate?
diamino 1-phenyl-2-(2,3,4,5-tetraaminophenyl)ethene-1,2-disulfonate has a molecular weight of 430.47 g/mol, XLogP of -0.72, 6 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for diamino 1-phenyl-2-(2,3,4,5-tetraaminophenyl)ethene-1,2-disulfonate is sourced from PubChem (CID 57136981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).