disodium;4-[2-[4-[(4-sulfonatophenyl)hydrazinylidene]cyclohexylidene]hydrazinyl]benzenesulfonate

C18H18N4Na2O6S2 — CID 2831877

IUPACdisodium;4-[2-[4-[(4-sulfonatophenyl)hydrazinylidene]cyclohexylidene]hydrazinyl]benzenesulfonate
SMILESO=S(=O)([O-])c1ccc(NN=C2CCC(=NNc3ccc(S(=O)(=O)[O-])cc3)CC2)cc1.[Na+].[Na+]
InChIInChI=1S/C18H20N4O6S2.2Na/c23-29(24,25)17-9-5-15(6-10-17)21-19-13-1-2-14(4-3-13)20-22-16-7-11-18(12-8-16)30(26,27)28;;/h5-12,21-22H,1-4H2,(H,23,24,25)(H,26,27,28);;/q;2*+1/p-2/b19-13-,20-14+;;
InChIKeyBAROWRYRJGEFLH-BXUPKDGBSA-L
MW496.48 g/mol
LogP-3.69
Rot. Bonds6

About disodium;4-[2-[4-[(4-sulfonatophenyl)hydrazinylidene]cyclohexylidene]hydrazinyl]benzenesulfonate

disodium;4-[2-[4-[(4-sulfonatophenyl)hydrazinylidene]cyclohexylidene]hydrazinyl]benzenesulfonate (PubChem CID 2831877) has the molecular formula C18H18N4Na2O6S2 and a molecular weight of 496.48 g/mol. Its IUPAC name is disodium;4-[2-[4-[(4-sulfonatophenyl)hydrazinylidene]cyclohexylidene]hydrazinyl]benzenesulfonate.

Molecular Properties

Compound Namedisodium;4-[2-[4-[(4-sulfonatophenyl)hydrazinylidene]cyclohexylidene]hydrazinyl]benzenesulfonate
PubChem CID2831877
Molecular FormulaC18H18N4Na2O6S2
Molecular Weight496.48 g/mol
Exact Mass496.05
IUPAC Namedisodium;4-[2-[4-[(4-sulfonatophenyl)hydrazinylidene]cyclohexylidene]hydrazinyl]benzenesulfonate
SMILESO=S(=O)([O-])c1ccc(NN=C2CCC(=NNc3ccc(S(=O)(=O)[O-])cc3)CC2)cc1.[Na+].[Na+]
InChIInChI=1S/C18H20N4O6S2.2Na/c23-29(24,25)17-9-5-15(6-10-17)21-19-13-1-2-14(4-3-13)20-22-16-7-11-18(12-8-16)30(26,27)28;;/h5-12,21-22H,1-4H2,(H,23,24,25)(H,26,27,28);;/q;2*+1/p-2/b19-13-,20-14+;;
InChIKeyBAROWRYRJGEFLH-BXUPKDGBSA-L
XLogP-3.69
TPSA163.18 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.48
LogP ≤ 5-3.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of disodium;4-[2-[4-[(4-sulfonatophenyl)hydrazinylidene]cyclohexylidene]hydrazinyl]benzenesulfonate?
The IUPAC name of disodium;4-[2-[4-[(4-sulfonatophenyl)hydrazinylidene]cyclohexylidene]hydrazinyl]benzenesulfonate (CID 2831877) is disodium;4-[2-[4-[(4-sulfonatophenyl)hydrazinylidene]cyclohexylidene]hydrazinyl]benzenesulfonate.
What is the SMILES notation for disodium;4-[2-[4-[(4-sulfonatophenyl)hydrazinylidene]cyclohexylidene]hydrazinyl]benzenesulfonate?
The canonical SMILES for disodium;4-[2-[4-[(4-sulfonatophenyl)hydrazinylidene]cyclohexylidene]hydrazinyl]benzenesulfonate is O=S(=O)([O-])c1ccc(NN=C2CCC(=NNc3ccc(S(=O)(=O)[O-])cc3)CC2)cc1.[Na+].[Na+].
What is the InChIKey of disodium;4-[2-[4-[(4-sulfonatophenyl)hydrazinylidene]cyclohexylidene]hydrazinyl]benzenesulfonate?
The InChIKey is BAROWRYRJGEFLH-BXUPKDGBSA-L. The full InChI is InChI=1S/C18H20N4O6S2.2Na/c23-29(24,25)17-9-5-15(6-10-17)21-19-13-1-2-14(4-3-13)20-22-16-7-11-18(12-8-16)30(26,27)28;;/h5-12,21-22H,1-4H2,(H,23,24,25)(H,26,27,28);;/q;2*+1/p-2/b19-13-,20-14+;;.
What are the key properties of disodium;4-[2-[4-[(4-sulfonatophenyl)hydrazinylidene]cyclohexylidene]hydrazinyl]benzenesulfonate?
disodium;4-[2-[4-[(4-sulfonatophenyl)hydrazinylidene]cyclohexylidene]hydrazinyl]benzenesulfonate has a molecular weight of 496.48 g/mol, XLogP of -3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;4-[2-[4-[(4-sulfonatophenyl)hydrazinylidene]cyclohexylidene]hydrazinyl]benzenesulfonate is sourced from PubChem (CID 2831877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).