CID 131874611

C13H10N4Na2O10S2 — CID 131874611

IUPAC—
SMILESO=[N+]([O-])c1ccc(NN=Cc2ccc(S(=O)(=O)O)cc2S(=O)(=O)O)c([N+](=O)[O-])c1.[Na].[Na]
InChIInChI=1S/C13H10N4O10S2.2Na/c18-16(19)9-2-4-11(12(5-9)17(20)21)15-14-7-8-1-3-10(28(22,23)24)6-13(8)29(25,26)27;;/h1-7,15H,(H,22,23,24)(H,25,26,27);;
InChIKeyWHLWATVVIQFNEE-UHFFFAOYSA-N
MW492.36 g/mol
LogP0.68
Rot. Bonds7

About CID 131874611

CID 131874611 (PubChem CID 131874611) has the molecular formula C13H10N4Na2O10S2 and a molecular weight of 492.36 g/mol.

Molecular Properties

Compound NameCID 131874611
PubChem CID131874611
Molecular FormulaC13H10N4Na2O10S2
Molecular Weight492.36 g/mol
Exact Mass491.96
IUPAC Name—
SMILESO=[N+]([O-])c1ccc(NN=Cc2ccc(S(=O)(=O)O)cc2S(=O)(=O)O)c([N+](=O)[O-])c1.[Na].[Na]
InChIInChI=1S/C13H10N4O10S2.2Na/c18-16(19)9-2-4-11(12(5-9)17(20)21)15-14-7-8-1-3-10(28(22,23)24)6-13(8)29(25,26)27;;/h1-7,15H,(H,22,23,24)(H,25,26,27);;
InChIKeyWHLWATVVIQFNEE-UHFFFAOYSA-N
XLogP0.68
TPSA219.41 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.36
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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4-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]benzene-1,3-diol
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2-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]benzoic acid
CID 5463188
N-[[4-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2,3,5,6-tetramethylphenyl]methylideneamino]-2,4-dinitroaniline
CID 3936149
4-bromo-2-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenol
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2-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-4-methylphenol
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4-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenol
CID 135442992
2-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-5-methoxyphenol
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2,4-dichloro-6-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenol
CID 5173716
N-[(Z)-(2,3-dichlorophenyl)methylideneamino]-2,4-dinitroaniline
CID 6132068
2,4-dinitro-N-[(2,4,5-trimethoxyphenyl)methylideneamino]aniline
CID 5139236

Frequently Asked Questions

What is the IUPAC name of CID 131874611?
The IUPAC name of CID 131874611 (CID 131874611) is not available.
What is the SMILES notation for CID 131874611?
The canonical SMILES for CID 131874611 is O=[N+]([O-])c1ccc(NN=Cc2ccc(S(=O)(=O)O)cc2S(=O)(=O)O)c([N+](=O)[O-])c1.[Na].[Na].
What is the InChIKey of CID 131874611?
The InChIKey is WHLWATVVIQFNEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O10S2.2Na/c18-16(19)9-2-4-11(12(5-9)17(20)21)15-14-7-8-1-3-10(28(22,23)24)6-13(8)29(25,26)27;;/h1-7,15H,(H,22,23,24)(H,25,26,27);;.
What are the key properties of CID 131874611?
CID 131874611 has a molecular weight of 492.36 g/mol, XLogP of 0.68, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 131874611 is sourced from PubChem (CID 131874611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).