2-[4-[(2E)-2-[(5E)-2,6-dioxo-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]cyclohex-3-en-1-ylidene]hydrazinyl]phenyl]sulfonylethyl hydrogen sulfate

C22H22N4O14S4 — CID 165363230

About 2-[4-[(2E)-2-[(5E)-2,6-dioxo-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]cyclohex-3-en-1-ylidene]hydrazinyl]phenyl]sulfonylethyl hydrogen sulfate

2-[4-[(2E)-2-[(5E)-2,6-dioxo-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]cyclohex-3-en-1-ylidene]hydrazinyl]phenyl]sulfonylethyl hydrogen sulfate (PubChem CID 165363230) has the molecular formula C22H22N4O14S4 and a molecular weight of 694.70 g/mol. Its IUPAC name is 2-[4-[(2E)-2-[(5E)-2,6-dioxo-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]cyclohex-3-en-1-ylidene]hydrazinyl]phenyl]sulfonylethyl hydrogen sulfate.

Molecular Properties

• Compound Name: 2-[4-[(2E)-2-[(5E)-2,6-dioxo-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]cyclohex-3-en-1-ylidene]hydrazinyl]phenyl]sulfonylethyl hydrogen sulfate
• PubChem CID: 165363230
• Molecular Formula: C22H22N4O14S4
• Molecular Weight: 694.70 g/mol
• Exact Mass: 694.00
• IUPAC Name: 2-[4-[(2E)-2-[(5E)-2,6-dioxo-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]cyclohex-3-en-1-ylidene]hydrazinyl]phenyl]sulfonylethyl hydrogen sulfate
• SMILES: O=c1cc/c(=N\Nc2ccc(S(=O)(=O)CCOS(=O)(=O)O)cc2)c(=O)/c1=N/Nc1ccc(S(=O)(=O)CCOS(=O)(=O)O)cc1
• InChI: InChI=1S/C22H22N4O14S4/c27-20-10-9-19(25-23-15-1-5-17(6-2-15)41(29,30)13-11-39-43(33,34)35)22(28)21(20)26-24-16-3-7-18(8-4-16)42(31,32)14-12-40-44(36,37)38/h1-10,23-24H,11-14H2,(H,33,34,35)(H,36,37,38)/b25-19+,26-21+
• InChIKey: XSBAZMCRSFGYGT-WPXMIFRISA-N
• XLogP: -1.68
• TPSA: 278.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.70
LogP ≤ 5	-1.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2E)-2-[(5E)-2,6-dioxo-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]cyclohex-3-en-1-ylidene]hydrazinyl]phenyl]sulfonylethyl hydrogen sulfate?

The IUPAC name of 2-[4-[(2E)-2-[(5E)-2,6-dioxo-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]cyclohex-3-en-1-ylidene]hydrazinyl]phenyl]sulfonylethyl hydrogen sulfate (CID 165363230) is 2-[4-[(2E)-2-[(5E)-2,6-dioxo-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]cyclohex-3-en-1-ylidene]hydrazinyl]phenyl]sulfonylethyl hydrogen sulfate.

What is the SMILES notation for 2-[4-[(2E)-2-[(5E)-2,6-dioxo-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]cyclohex-3-en-1-ylidene]hydrazinyl]phenyl]sulfonylethyl hydrogen sulfate?

The canonical SMILES for 2-[4-[(2E)-2-[(5E)-2,6-dioxo-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]cyclohex-3-en-1-ylidene]hydrazinyl]phenyl]sulfonylethyl hydrogen sulfate is O=c1cc/c(=N\Nc2ccc(S(=O)(=O)CCOS(=O)(=O)O)cc2)c(=O)/c1=N/Nc1ccc(S(=O)(=O)CCOS(=O)(=O)O)cc1.

What is the InChIKey of 2-[4-[(2E)-2-[(5E)-2,6-dioxo-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]cyclohex-3-en-1-ylidene]hydrazinyl]phenyl]sulfonylethyl hydrogen sulfate?

The InChIKey is XSBAZMCRSFGYGT-WPXMIFRISA-N. The full InChI is InChI=1S/C22H22N4O14S4/c27-20-10-9-19(25-23-15-1-5-17(6-2-15)41(29,30)13-11-39-43(33,34)35)22(28)21(20)26-24-16-3-7-18(8-4-16)42(31,32)14-12-40-44(36,37)38/h1-10,23-24H,11-14H2,(H,33,34,35)(H,36,37,38)/b25-19+,26-21+.

What are the key properties of 2-[4-[(2E)-2-[(5E)-2,6-dioxo-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]cyclohex-3-en-1-ylidene]hydrazinyl]phenyl]sulfonylethyl hydrogen sulfate?

2-[4-[(2E)-2-[(5E)-2,6-dioxo-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]cyclohex-3-en-1-ylidene]hydrazinyl]phenyl]sulfonylethyl hydrogen sulfate has a molecular weight of 694.70 g/mol, XLogP of -1.68, 14 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(2E)-2-[(5E)-2,6-dioxo-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]cyclohex-3-en-1-ylidene]hydrazinyl]phenyl]sulfonylethyl hydrogen sulfate is sourced from PubChem (CID 165363230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).