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

C18H18N2Na2O10S2 — CID 101498633

IUPACdisodium;2-methoxy-6-[2-[(3-methoxy-2-oxido-5-sulfophenyl)methylideneamino]ethyliminomethyl]-4-sulfophenolate
SMILESCOc1cc(S(=O)(=O)O)cc(/C=N/CC/N=C/c2cc(S(=O)(=O)O)cc(OC)c2[O-])c1[O-].[Na+].[Na+]
InChIInChI=1S/C18H20N2O10S2.2Na/c1-29-15-7-13(31(23,24)25)5-11(17(15)21)9-19-3-4-20-10-12-6-14(32(26,27)28)8-16(30-2)18(12)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+;;
InChIKeyOZYDJIPGVHUJPB-OCMVVAPRSA-L
MW532.46 g/mol
LogP-6.11
Rot. Bonds9

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

disodium;2-methoxy-6-[2-[(3-methoxy-2-oxido-5-sulfophenyl)methylideneamino]ethyliminomethyl]-4-sulfophenolate (PubChem CID 101498633) has the molecular formula C18H18N2Na2O10S2 and a molecular weight of 532.46 g/mol. Its IUPAC name is disodium;2-methoxy-6-[2-[(3-methoxy-2-oxido-5-sulfophenyl)methylideneamino]ethyliminomethyl]-4-sulfophenolate.

Molecular Properties

Compound Namedisodium;2-methoxy-6-[2-[(3-methoxy-2-oxido-5-sulfophenyl)methylideneamino]ethyliminomethyl]-4-sulfophenolate
PubChem CID101498633
Molecular FormulaC18H18N2Na2O10S2
Molecular Weight532.46 g/mol
Exact Mass532.02
IUPAC Namedisodium;2-methoxy-6-[2-[(3-methoxy-2-oxido-5-sulfophenyl)methylideneamino]ethyliminomethyl]-4-sulfophenolate
SMILESCOc1cc(S(=O)(=O)O)cc(/C=N/CC/N=C/c2cc(S(=O)(=O)O)cc(OC)c2[O-])c1[O-].[Na+].[Na+]
InChIInChI=1S/C18H20N2O10S2.2Na/c1-29-15-7-13(31(23,24)25)5-11(17(15)21)9-19-3-4-20-10-12-6-14(32(26,27)28)8-16(30-2)18(12)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+;;
InChIKeyOZYDJIPGVHUJPB-OCMVVAPRSA-L
XLogP-6.11
TPSA198.04 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.46
LogP ≤ 5-6.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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'}

Analyze disodium;2-methoxy-6-[2-[(3-methoxy-2-oxido-5-sulfophenyl)methylideneamino]ethyliminomethyl]-4-sulfophenolate with MolForge

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Related Compounds

disodium;2-methyl-6-[2-[(3-methyl-2-oxido-5-sulfophenyl)methylideneamino]ethyliminomethyl]-4-sulfophenolate
CID 102523980
3-hydroxy-4-[2-[(2-hydroxy-4-sulfophenyl)methylideneamino]ethyliminomethyl]benzenesulfonic acid
CID 135800105
4-amino-3,5-dimethoxybenzenesulfonic acid
CID 139685863
4-hydroxy-3-nitro-5-(propyliminomethyl)benzenesulfonic acid
CID 136864442
lanthanum(3+);methanol;2-methoxy-6-[3-[(3-methoxy-2-oxidophenyl)methylideneamino]propyliminomethyl]phenolate;nickel(2+);trinitrate
CID 139075236
calcium;hydride;4-hydroxy-3-methoxybenzenesulfonic acid
CID 174743804
zinc bis(2-(2-hydroxyethyliminomethyl)-6-methoxyphenolate)
CID 139072510
4-tert-butyl-3,5-diformylbenzenesulfonic acid
CID 58734735
calcium;3,4-dimethoxybenzenesulfonic acid;hydride
CID 174743928
bis(2-methoxy-6-[2-[2-[(3-methoxy-2-oxidophenyl)methylideneamino]ethylamino]ethyliminomethyl]phenolate);bis(yttrium(3+));dinitrate
CID 139116350
3-[2-[(5-formyl-2-hydroxy-3-methoxyphenyl)methylideneamino]ethyliminomethyl]-4-hydroxy-5-methoxybenzaldehyde
CID 136617808
4-[(4-aminophenyl)diazenyl]-3-methoxybenzenesulfonic acid
CID 88756347

Frequently Asked Questions

What is the IUPAC name of disodium;2-methoxy-6-[2-[(3-methoxy-2-oxido-5-sulfophenyl)methylideneamino]ethyliminomethyl]-4-sulfophenolate?
The IUPAC name of disodium;2-methoxy-6-[2-[(3-methoxy-2-oxido-5-sulfophenyl)methylideneamino]ethyliminomethyl]-4-sulfophenolate (CID 101498633) is disodium;2-methoxy-6-[2-[(3-methoxy-2-oxido-5-sulfophenyl)methylideneamino]ethyliminomethyl]-4-sulfophenolate.
What is the SMILES notation for disodium;2-methoxy-6-[2-[(3-methoxy-2-oxido-5-sulfophenyl)methylideneamino]ethyliminomethyl]-4-sulfophenolate?
The canonical SMILES for disodium;2-methoxy-6-[2-[(3-methoxy-2-oxido-5-sulfophenyl)methylideneamino]ethyliminomethyl]-4-sulfophenolate is COc1cc(S(=O)(=O)O)cc(/C=N/CC/N=C/c2cc(S(=O)(=O)O)cc(OC)c2[O-])c1[O-].[Na+].[Na+].
What is the InChIKey of disodium;2-methoxy-6-[2-[(3-methoxy-2-oxido-5-sulfophenyl)methylideneamino]ethyliminomethyl]-4-sulfophenolate?
The InChIKey is OZYDJIPGVHUJPB-OCMVVAPRSA-L. The full InChI is InChI=1S/C18H20N2O10S2.2Na/c1-29-15-7-13(31(23,24)25)5-11(17(15)21)9-19-3-4-20-10-12-6-14(32(26,27)28)8-16(30-2)18(12)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-methoxy-6-[2-[(3-methoxy-2-oxido-5-sulfophenyl)methylideneamino]ethyliminomethyl]-4-sulfophenolate?
disodium;2-methoxy-6-[2-[(3-methoxy-2-oxido-5-sulfophenyl)methylideneamino]ethyliminomethyl]-4-sulfophenolate has a molecular weight of 532.46 g/mol, XLogP of -6.11, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-methoxy-6-[2-[(3-methoxy-2-oxido-5-sulfophenyl)methylideneamino]ethyliminomethyl]-4-sulfophenolate is sourced from PubChem (CID 101498633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).