disodium;2-methyl-6-[2-[(3-methyl-2-oxido-5-sulfophenyl)methylideneamino]ethyliminomethyl]-4-sulfophenolate

C18H18N2Na2O8S2 — CID 102523980

IUPACdisodium;2-methyl-6-[2-[(3-methyl-2-oxido-5-sulfophenyl)methylideneamino]ethyliminomethyl]-4-sulfophenolate
SMILESCc1cc(S(=O)(=O)O)cc(/C=N/CC/N=C/c2cc(S(=O)(=O)O)cc(C)c2[O-])c1[O-].[Na+].[Na+]
InChIInChI=1S/C18H20N2O8S2.2Na/c1-11-5-15(29(23,24)25)7-13(17(11)21)9-19-3-4-20-10-14-8-16(30(26,27)28)6-12(2)18(14)22;;/h5-10,21-22H,3-4H2,1-2H3,(H,23,24,25)(H,26,27,28);;/q;2*+1/p-2/b19-9+,20-10+;;
InChIKeyGPUDJOXHEPXHNS-OCMVVAPRSA-L
MW500.46 g/mol
LogP-5.51
Rot. Bonds7

About disodium;2-methyl-6-[2-[(3-methyl-2-oxido-5-sulfophenyl)methylideneamino]ethyliminomethyl]-4-sulfophenolate

disodium;2-methyl-6-[2-[(3-methyl-2-oxido-5-sulfophenyl)methylideneamino]ethyliminomethyl]-4-sulfophenolate (PubChem CID 102523980) has the molecular formula C18H18N2Na2O8S2 and a molecular weight of 500.46 g/mol. Its IUPAC name is disodium;2-methyl-6-[2-[(3-methyl-2-oxido-5-sulfophenyl)methylideneamino]ethyliminomethyl]-4-sulfophenolate.

Molecular Properties

Compound Namedisodium;2-methyl-6-[2-[(3-methyl-2-oxido-5-sulfophenyl)methylideneamino]ethyliminomethyl]-4-sulfophenolate
PubChem CID102523980
Molecular FormulaC18H18N2Na2O8S2
Molecular Weight500.46 g/mol
Exact Mass500.03
IUPAC Namedisodium;2-methyl-6-[2-[(3-methyl-2-oxido-5-sulfophenyl)methylideneamino]ethyliminomethyl]-4-sulfophenolate
SMILESCc1cc(S(=O)(=O)O)cc(/C=N/CC/N=C/c2cc(S(=O)(=O)O)cc(C)c2[O-])c1[O-].[Na+].[Na+]
InChIInChI=1S/C18H20N2O8S2.2Na/c1-11-5-15(29(23,24)25)7-13(17(11)21)9-19-3-4-20-10-14-8-16(30(26,27)28)6-12(2)18(14)22;;/h5-10,21-22H,3-4H2,1-2H3,(H,23,24,25)(H,26,27,28);;/q;2*+1/p-2/b19-9+,20-10+;;
InChIKeyGPUDJOXHEPXHNS-OCMVVAPRSA-L
XLogP-5.51
TPSA179.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.46
LogP ≤ 5-5.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

disodium;2-methoxy-6-[2-[(3-methoxy-2-oxido-5-sulfophenyl)methylideneamino]ethyliminomethyl]-4-sulfophenolate
CID 101498633
3-hydroxy-4-[2-[(2-hydroxy-4-sulfophenyl)methylideneamino]ethyliminomethyl]benzenesulfonic acid
CID 135800105
4-hydroxy-3-nitro-5-(propyliminomethyl)benzenesulfonic acid
CID 136864442
4-hydroxy-3-[[2-[(2-hydroxy-3-methyl-5-sulfophenyl)methylideneamino]-4,5-dimethylphenyl]iminomethyl]-5-methylbenzenesulfonic acid
CID 136731934
sodium 2-[(Z)-hydrazinylidenemethyl]-4-sulfophenolate
CID 122207686
sodium 3-methyl-5-sulfophenolate
CID 101301346
sodium 2-[(2-hydroxynaphthalen-1-yl)diazenyl]-6-methyl-4-sulfophenolate
CID 170846181
sodium 4-[(4-amino-2-methylphenyl)diazenyl]-3-methylbenzenesulfonic acid
CID 54609884
3,4-dimethylbenzenesulfonic acid;hydrate
CID 155773835
3,4-dimethylbenzenesulfonic acid;iron
CID 174654800
sodium 4-acetyloxy-2-(2-sulfoethyliminomethyl)phenolate
CID 101382340
calcium;3,4-dimethylbenzenesulfonic acid;hydride
CID 173320059

Frequently Asked Questions

What is the IUPAC name of disodium;2-methyl-6-[2-[(3-methyl-2-oxido-5-sulfophenyl)methylideneamino]ethyliminomethyl]-4-sulfophenolate?
The IUPAC name of disodium;2-methyl-6-[2-[(3-methyl-2-oxido-5-sulfophenyl)methylideneamino]ethyliminomethyl]-4-sulfophenolate (CID 102523980) is disodium;2-methyl-6-[2-[(3-methyl-2-oxido-5-sulfophenyl)methylideneamino]ethyliminomethyl]-4-sulfophenolate.
What is the SMILES notation for disodium;2-methyl-6-[2-[(3-methyl-2-oxido-5-sulfophenyl)methylideneamino]ethyliminomethyl]-4-sulfophenolate?
The canonical SMILES for disodium;2-methyl-6-[2-[(3-methyl-2-oxido-5-sulfophenyl)methylideneamino]ethyliminomethyl]-4-sulfophenolate is Cc1cc(S(=O)(=O)O)cc(/C=N/CC/N=C/c2cc(S(=O)(=O)O)cc(C)c2[O-])c1[O-].[Na+].[Na+].
What is the InChIKey of disodium;2-methyl-6-[2-[(3-methyl-2-oxido-5-sulfophenyl)methylideneamino]ethyliminomethyl]-4-sulfophenolate?
The InChIKey is GPUDJOXHEPXHNS-OCMVVAPRSA-L. The full InChI is InChI=1S/C18H20N2O8S2.2Na/c1-11-5-15(29(23,24)25)7-13(17(11)21)9-19-3-4-20-10-14-8-16(30(26,27)28)6-12(2)18(14)22;;/h5-10,21-22H,3-4H2,1-2H3,(H,23,24,25)(H,26,27,28);;/q;2*+1/p-2/b19-9+,20-10+;;.
What are the key properties of disodium;2-methyl-6-[2-[(3-methyl-2-oxido-5-sulfophenyl)methylideneamino]ethyliminomethyl]-4-sulfophenolate?
disodium;2-methyl-6-[2-[(3-methyl-2-oxido-5-sulfophenyl)methylideneamino]ethyliminomethyl]-4-sulfophenolate has a molecular weight of 500.46 g/mol, XLogP of -5.51, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-methyl-6-[2-[(3-methyl-2-oxido-5-sulfophenyl)methylideneamino]ethyliminomethyl]-4-sulfophenolate is sourced from PubChem (CID 102523980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).