trisodium;8-[2-[(2Z)-2-[[4-[(2R)-2-chloropropanoyl]oxyphenyl]methylidene]hydrazinyl]-2-oxoethoxy]pyrene-1,3,6-trisulfonate

C28H18ClN2Na3O13S3 — CID 10952857

About trisodium;8-[2-[(2Z)-2-[[4-[(2R)-2-chloropropanoyl]oxyphenyl]methylidene]hydrazinyl]-2-oxoethoxy]pyrene-1,3,6-trisulfonate

trisodium;8-[2-[(2Z)-2-[[4-[(2R)-2-chloropropanoyl]oxyphenyl]methylidene]hydrazinyl]-2-oxoethoxy]pyrene-1,3,6-trisulfonate (PubChem CID 10952857) has the molecular formula C28H18ClN2Na3O13S3 and a molecular weight of 791.08 g/mol. Its IUPAC name is trisodium;8-[2-[(2Z)-2-[[4-[(2R)-2-chloropropanoyl]oxyphenyl]methylidene]hydrazinyl]-2-oxoethoxy]pyrene-1,3,6-trisulfonate.

Molecular Properties

• Compound Name: trisodium;8-[2-[(2Z)-2-[[4-[(2R)-2-chloropropanoyl]oxyphenyl]methylidene]hydrazinyl]-2-oxoethoxy]pyrene-1,3,6-trisulfonate
• PubChem CID: 10952857
• Molecular Formula: C28H18ClN2Na3O13S3
• Molecular Weight: 791.08 g/mol
• Exact Mass: 789.94
• IUPAC Name: trisodium;8-[2-[(2Z)-2-[[4-[(2R)-2-chloropropanoyl]oxyphenyl]methylidene]hydrazinyl]-2-oxoethoxy]pyrene-1,3,6-trisulfonate
• SMILES: C[C@@H](Cl)C(=O)Oc1ccc(/C=N\NC(=O)COc2cc(S(=O)(=O)[O-])c3ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c5ccc2c3c54)cc1.[Na+].[Na+].[Na+]
• InChI: InChI=1S/C28H21ClN2O13S3.3Na/c1-14(29)28(33)44-16-4-2-15(3-5-16)12-30-31-25(32)13-43-21-10-22(45(34,35)36)18-8-9-20-24(47(40,41)42)11-23(46(37,38)39)19-7-6-17(21)26(18)27(19)20;;;/h2-12,14H,13H2,1H3,(H,31,32)(H,34,35,36)(H,37,38,39)(H,40,41,42);;;/q;3*+1/p-3/b30-12-;;;/t14-;;;/m1.../s1
• InChIKey: BUWHLCZVVVAUPX-BDIJGTQVSA-K
• XLogP: -6.63
• TPSA: 248.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.08
LogP ≤ 5	-6.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trisodium;8-[2-[(2Z)-2-[[4-[(2R)-2-chloropropanoyl]oxyphenyl]methylidene]hydrazinyl]-2-oxoethoxy]pyrene-1,3,6-trisulfonate?

The IUPAC name of trisodium;8-[2-[(2Z)-2-[[4-[(2R)-2-chloropropanoyl]oxyphenyl]methylidene]hydrazinyl]-2-oxoethoxy]pyrene-1,3,6-trisulfonate (CID 10952857) is trisodium;8-[2-[(2Z)-2-[[4-[(2R)-2-chloropropanoyl]oxyphenyl]methylidene]hydrazinyl]-2-oxoethoxy]pyrene-1,3,6-trisulfonate.

What is the SMILES notation for trisodium;8-[2-[(2Z)-2-[[4-[(2R)-2-chloropropanoyl]oxyphenyl]methylidene]hydrazinyl]-2-oxoethoxy]pyrene-1,3,6-trisulfonate?

The canonical SMILES for trisodium;8-[2-[(2Z)-2-[[4-[(2R)-2-chloropropanoyl]oxyphenyl]methylidene]hydrazinyl]-2-oxoethoxy]pyrene-1,3,6-trisulfonate is C[C@@H](Cl)C(=O)Oc1ccc(/C=N\NC(=O)COc2cc(S(=O)(=O)[O-])c3ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c5ccc2c3c54)cc1.[Na+].[Na+].[Na+].

What is the InChIKey of trisodium;8-[2-[(2Z)-2-[[4-[(2R)-2-chloropropanoyl]oxyphenyl]methylidene]hydrazinyl]-2-oxoethoxy]pyrene-1,3,6-trisulfonate?

The InChIKey is BUWHLCZVVVAUPX-BDIJGTQVSA-K. The full InChI is InChI=1S/C28H21ClN2O13S3.3Na/c1-14(29)28(33)44-16-4-2-15(3-5-16)12-30-31-25(32)13-43-21-10-22(45(34,35)36)18-8-9-20-24(47(40,41)42)11-23(46(37,38)39)19-7-6-17(21)26(18)27(19)20;;;/h2-12,14H,13H2,1H3,(H,31,32)(H,34,35,36)(H,37,38,39)(H,40,41,42);;;/q;3*+1/p-3/b30-12-;;;/t14-;;;/m1.../s1.

What are the key properties of trisodium;8-[2-[(2Z)-2-[[4-[(2R)-2-chloropropanoyl]oxyphenyl]methylidene]hydrazinyl]-2-oxoethoxy]pyrene-1,3,6-trisulfonate?

trisodium;8-[2-[(2Z)-2-[[4-[(2R)-2-chloropropanoyl]oxyphenyl]methylidene]hydrazinyl]-2-oxoethoxy]pyrene-1,3,6-trisulfonate has a molecular weight of 791.08 g/mol, XLogP of -6.63, 10 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for trisodium;8-[2-[(2Z)-2-[[4-[(2R)-2-chloropropanoyl]oxyphenyl]methylidene]hydrazinyl]-2-oxoethoxy]pyrene-1,3,6-trisulfonate is sourced from PubChem (CID 10952857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).