5,5-diamino-2-(2-phenylethenyl)cyclohex-3-ene-1,1-disulfonic acid

C14H18N2O6S2 — CID 71430802

IUPAC5,5-diamino-2-(2-phenylethenyl)cyclohex-3-ene-1,1-disulfonic acid
SMILESNC1(N)C=CC(C=Cc2ccccc2)C(S(=O)(=O)O)(S(=O)(=O)O)C1
InChIInChI=1S/C14H18N2O6S2/c15-13(16)9-8-12(7-6-11-4-2-1-3-5-11)14(10-13,23(17,18)19)24(20,21)22/h1-9,12H,10,15-16H2,(H,17,18,19)(H,20,21,22)
InChIKeyVERUFXOALATMPS-UHFFFAOYSA-N
MW374.44 g/mol
LogP0.36
Rot. Bonds4

About 5,5-diamino-2-(2-phenylethenyl)cyclohex-3-ene-1,1-disulfonic acid

5,5-diamino-2-(2-phenylethenyl)cyclohex-3-ene-1,1-disulfonic acid (PubChem CID 71430802) has the molecular formula C14H18N2O6S2 and a molecular weight of 374.44 g/mol. Its IUPAC name is 5,5-diamino-2-(2-phenylethenyl)cyclohex-3-ene-1,1-disulfonic acid.

Molecular Properties

Compound Name5,5-diamino-2-(2-phenylethenyl)cyclohex-3-ene-1,1-disulfonic acid
PubChem CID71430802
Molecular FormulaC14H18N2O6S2
Molecular Weight374.44 g/mol
Exact Mass374.06
IUPAC Name5,5-diamino-2-(2-phenylethenyl)cyclohex-3-ene-1,1-disulfonic acid
SMILESNC1(N)C=CC(C=Cc2ccccc2)C(S(=O)(=O)O)(S(=O)(=O)O)C1
InChIInChI=1S/C14H18N2O6S2/c15-13(16)9-8-12(7-6-11-4-2-1-3-5-11)14(10-13,23(17,18)19)24(20,21)22/h1-9,12H,10,15-16H2,(H,17,18,19)(H,20,21,22)
InChIKeyVERUFXOALATMPS-UHFFFAOYSA-N
XLogP0.36
TPSA160.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 50.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,5-diamino-2-(2-phenylethenyl)cyclohex-3-ene-1,1-disulfonic acid?
The IUPAC name of 5,5-diamino-2-(2-phenylethenyl)cyclohex-3-ene-1,1-disulfonic acid (CID 71430802) is 5,5-diamino-2-(2-phenylethenyl)cyclohex-3-ene-1,1-disulfonic acid.
What is the SMILES notation for 5,5-diamino-2-(2-phenylethenyl)cyclohex-3-ene-1,1-disulfonic acid?
The canonical SMILES for 5,5-diamino-2-(2-phenylethenyl)cyclohex-3-ene-1,1-disulfonic acid is NC1(N)C=CC(C=Cc2ccccc2)C(S(=O)(=O)O)(S(=O)(=O)O)C1.
What is the InChIKey of 5,5-diamino-2-(2-phenylethenyl)cyclohex-3-ene-1,1-disulfonic acid?
The InChIKey is VERUFXOALATMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O6S2/c15-13(16)9-8-12(7-6-11-4-2-1-3-5-11)14(10-13,23(17,18)19)24(20,21)22/h1-9,12H,10,15-16H2,(H,17,18,19)(H,20,21,22).
What are the key properties of 5,5-diamino-2-(2-phenylethenyl)cyclohex-3-ene-1,1-disulfonic acid?
5,5-diamino-2-(2-phenylethenyl)cyclohex-3-ene-1,1-disulfonic acid has a molecular weight of 374.44 g/mol, XLogP of 0.36, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-diamino-2-(2-phenylethenyl)cyclohex-3-ene-1,1-disulfonic acid is sourced from PubChem (CID 71430802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).