disodium;bis(azulen-1-ylsulfonyl) (2S)-2-aminopentanedioate;hydride

C25H23NNa2O8S2 — CID 174444593

IUPACdisodium;bis(azulen-1-ylsulfonyl) (2S)-2-aminopentanedioate;hydride
SMILESN[C@@H](CCC(=O)OS(=O)(=O)c1ccc2cccccc1-2)C(=O)OS(=O)(=O)c1ccc2cccccc1-2.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C25H21NO8S2.2Na.2H/c26-21(25(28)34-36(31,32)23-15-12-18-8-4-2-6-10-20(18)23)13-16-24(27)33-35(29,30)22-14-11-17-7-3-1-5-9-19(17)22;;;;/h1-12,14-15,21H,13,16,26H2;;;;/q;2*+1;2*-1/t21-;;;;/m0..../s1
InChIKeyDAFJODCHVFUHLO-WUDICJIASA-N
MW575.57 g/mol
LogP-2.60
Rot. Bonds8

About disodium;bis(azulen-1-ylsulfonyl) (2S)-2-aminopentanedioate;hydride

disodium;bis(azulen-1-ylsulfonyl) (2S)-2-aminopentanedioate;hydride (PubChem CID 174444593) has the molecular formula C25H23NNa2O8S2 and a molecular weight of 575.57 g/mol. Its IUPAC name is disodium;bis(azulen-1-ylsulfonyl) (2S)-2-aminopentanedioate;hydride.

Molecular Properties

Compound Namedisodium;bis(azulen-1-ylsulfonyl) (2S)-2-aminopentanedioate;hydride
PubChem CID174444593
Molecular FormulaC25H23NNa2O8S2
Molecular Weight575.57 g/mol
Exact Mass575.07
IUPAC Namedisodium;bis(azulen-1-ylsulfonyl) (2S)-2-aminopentanedioate;hydride
SMILESN[C@@H](CCC(=O)OS(=O)(=O)c1ccc2cccccc1-2)C(=O)OS(=O)(=O)c1ccc2cccccc1-2.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C25H21NO8S2.2Na.2H/c26-21(25(28)34-36(31,32)23-15-12-18-8-4-2-6-10-20(18)23)13-16-24(27)33-35(29,30)22-14-11-17-7-3-1-5-9-19(17)22;;;;/h1-12,14-15,21H,13,16,26H2;;;;/q;2*+1;2*-1/t21-;;;;/m0..../s1
InChIKeyDAFJODCHVFUHLO-WUDICJIASA-N
XLogP-2.60
TPSA146.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.57
LogP ≤ 5-2.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of disodium;bis(azulen-1-ylsulfonyl) (2S)-2-aminopentanedioate;hydride?
The IUPAC name of disodium;bis(azulen-1-ylsulfonyl) (2S)-2-aminopentanedioate;hydride (CID 174444593) is disodium;bis(azulen-1-ylsulfonyl) (2S)-2-aminopentanedioate;hydride.
What is the SMILES notation for disodium;bis(azulen-1-ylsulfonyl) (2S)-2-aminopentanedioate;hydride?
The canonical SMILES for disodium;bis(azulen-1-ylsulfonyl) (2S)-2-aminopentanedioate;hydride is N[C@@H](CCC(=O)OS(=O)(=O)c1ccc2cccccc1-2)C(=O)OS(=O)(=O)c1ccc2cccccc1-2.[H-].[H-].[Na+].[Na+].
What is the InChIKey of disodium;bis(azulen-1-ylsulfonyl) (2S)-2-aminopentanedioate;hydride?
The InChIKey is DAFJODCHVFUHLO-WUDICJIASA-N. The full InChI is InChI=1S/C25H21NO8S2.2Na.2H/c26-21(25(28)34-36(31,32)23-15-12-18-8-4-2-6-10-20(18)23)13-16-24(27)33-35(29,30)22-14-11-17-7-3-1-5-9-19(17)22;;;;/h1-12,14-15,21H,13,16,26H2;;;;/q;2*+1;2*-1/t21-;;;;/m0..../s1.
What are the key properties of disodium;bis(azulen-1-ylsulfonyl) (2S)-2-aminopentanedioate;hydride?
disodium;bis(azulen-1-ylsulfonyl) (2S)-2-aminopentanedioate;hydride has a molecular weight of 575.57 g/mol, XLogP of -2.60, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;bis(azulen-1-ylsulfonyl) (2S)-2-aminopentanedioate;hydride is sourced from PubChem (CID 174444593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).