CID 131883887

C18H20N6Na2O8S2 — CID 131883887

IUPAC—
SMILESCOc1ccc(C=N/N=C(N)/C(N)=N/N=Cc2ccc(OC)c(S(=O)(=O)O)c2)cc1S(=O)(=O)O.[Na].[Na]
InChIInChI=1S/C18H20N6O8S2.2Na/c1-31-13-5-3-11(7-15(13)33(25,26)27)9-21-23-17(19)18(20)24-22-10-12-4-6-14(32-2)16(8-12)34(28,29)30;;/h3-10H,1-2H3,(H2,19,23)(H2,20,24)(H,25,26,27)(H,28,29,30);;
InChIKeyZVKZSVHYIIPFPL-UHFFFAOYSA-N
MW558.51 g/mol
LogP-0.48
Rot. Bonds8

About CID 131883887

CID 131883887 (PubChem CID 131883887) has the molecular formula C18H20N6Na2O8S2 and a molecular weight of 558.51 g/mol.

Molecular Properties

Compound NameCID 131883887
PubChem CID131883887
Molecular FormulaC18H20N6Na2O8S2
Molecular Weight558.51 g/mol
Exact Mass558.06
IUPAC Name—
SMILESCOc1ccc(C=N/N=C(N)/C(N)=N/N=Cc2ccc(OC)c(S(=O)(=O)O)c2)cc1S(=O)(=O)O.[Na].[Na]
InChIInChI=1S/C18H20N6O8S2.2Na/c1-31-13-5-3-11(7-15(13)33(25,26)27)9-21-23-17(19)18(20)24-22-10-12-4-6-14(32-2)16(8-12)34(28,29)30;;/h3-10H,1-2H3,(H2,19,23)(H2,20,24)(H,25,26,27)(H,28,29,30);;
InChIKeyZVKZSVHYIIPFPL-UHFFFAOYSA-N
XLogP-0.48
TPSA228.68 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.51
LogP ≤ 5-0.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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

5-[(E)-(diaminomethylidenehydrazinylidene)methyl]-2-methoxybenzenesulfonic acid;hydrochloride
CID 54601430
5-[(Z)-[(E)-[(2Z)-1,2-diamino-2-[(Z)-(4-hydroxy-3-sulfophenyl)methylidenehydrazinylidene]ethylidene]hydrazinylidene]methyl]-2-hydroxybenzenesulfonic acid
CID 135422044
5-[(E)-[(Z)-[(2Z)-1,2-diamino-2-[(E)-(4-hydroxy-3-sulfophenyl)methylidenehydrazinylidene]ethylidene]hydrazinylidene]methyl]-2-hydroxybenzenesulfonic acid
CID 135666308
5-[(carbamothioylhydrazinylidene)methyl]-2-methoxybenzenesulfonic acid
CID 5035221
sodium 2-methoxy-5-[(E)-[[2-[(2E)-2-[(4-methoxy-3-sulfophenyl)methylidene]hydrazinyl]-2-oxoacetyl]hydrazinylidene]methyl]benzenesulfonic acid
CID 54605292
2-methoxy-5-[(phenylhydrazinylidene)methyl]benzenesulfonic acid
CID 169381664
5-(diazomethyl)-2-methoxybenzenesulfonic acid
CID 71373557
4-methoxybenzene-1,3-disulfonic acid
CID 54483925
1-hydroxy-2-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]guanidine;4-methylbenzenesulfonic acid
CID 10157572
2-methoxy-5-[(Z)-[(Z)-[4-methoxy-3-[(propan-2-ylideneamino)sulfamoyl]phenyl]methylidenehydrazinylidene]methyl]-N-(propan-2-ylideneamino)benzenesulfonamide
CID 125114123
2-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]guanidine
CID 135460252
2-[(3-ethoxy-4-methoxyphenyl)methylideneamino]guanidine
CID 2716681

Frequently Asked Questions

What is the IUPAC name of CID 131883887?
The IUPAC name of CID 131883887 (CID 131883887) is not available.
What is the SMILES notation for CID 131883887?
The canonical SMILES for CID 131883887 is COc1ccc(C=N/N=C(N)/C(N)=N/N=Cc2ccc(OC)c(S(=O)(=O)O)c2)cc1S(=O)(=O)O.[Na].[Na].
What is the InChIKey of CID 131883887?
The InChIKey is ZVKZSVHYIIPFPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O8S2.2Na/c1-31-13-5-3-11(7-15(13)33(25,26)27)9-21-23-17(19)18(20)24-22-10-12-4-6-14(32-2)16(8-12)34(28,29)30;;/h3-10H,1-2H3,(H2,19,23)(H2,20,24)(H,25,26,27)(H,28,29,30);;.
What are the key properties of CID 131883887?
CID 131883887 has a molecular weight of 558.51 g/mol, XLogP of -0.48, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 131883887 is sourced from PubChem (CID 131883887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).