disodium;3-methyl-5-[3-methyl-4-[(2E)-2-(2-oxonaphthalen-1-ylidene)hydrazinyl]-5-sulfonatophenyl]-2-[(2E)-2-(2-oxonaphthalen-1-ylidene)hydrazinyl]benzenesulfonate

C34H24N4Na2O8S2 — CID 6508820

IUPACdisodium;3-methyl-5-[3-methyl-4-[(2E)-2-(2-oxonaphthalen-1-ylidene)hydrazinyl]-5-sulfonatophenyl]-2-[(2E)-2-(2-oxonaphthalen-1-ylidene)hydrazinyl]benzenesulfonate
SMILESCc1cc(-c2cc(C)c(N/N=C3/C(=O)C=Cc4ccccc43)c(S(=O)(=O)[O-])c2)cc(S(=O)(=O)[O-])c1N/N=C1/C(=O)C=Cc2ccccc21.[Na+].[Na+]
InChIInChI=1S/C34H26N4O8S2.2Na/c1-19-15-23(17-29(47(41,42)43)31(19)35-37-33-25-9-5-3-7-21(25)11-13-27(33)39)24-16-20(2)32(30(18-24)48(44,45)46)36-38-34-26-10-6-4-8-22(26)12-14-28(34)40;;/h3-18,35-36H,1-2H3,(H,41,42,43)(H,44,45,46);;/q;2*+1/p-2/b37-33+,38-34+;;
InChIKeyKEWVWZPBYRCPHK-PNRDVOISSA-L
MW726.70 g/mol
LogP-1.39
Rot. Bonds7

About disodium;3-methyl-5-[3-methyl-4-[(2E)-2-(2-oxonaphthalen-1-ylidene)hydrazinyl]-5-sulfonatophenyl]-2-[(2E)-2-(2-oxonaphthalen-1-ylidene)hydrazinyl]benzenesulfonate

disodium;3-methyl-5-[3-methyl-4-[(2E)-2-(2-oxonaphthalen-1-ylidene)hydrazinyl]-5-sulfonatophenyl]-2-[(2E)-2-(2-oxonaphthalen-1-ylidene)hydrazinyl]benzenesulfonate (PubChem CID 6508820) has the molecular formula C34H24N4Na2O8S2 and a molecular weight of 726.70 g/mol. Its IUPAC name is disodium;3-methyl-5-[3-methyl-4-[(2E)-2-(2-oxonaphthalen-1-ylidene)hydrazinyl]-5-sulfonatophenyl]-2-[(2E)-2-(2-oxonaphthalen-1-ylidene)hydrazinyl]benzenesulfonate.

Molecular Properties

Compound Namedisodium;3-methyl-5-[3-methyl-4-[(2E)-2-(2-oxonaphthalen-1-ylidene)hydrazinyl]-5-sulfonatophenyl]-2-[(2E)-2-(2-oxonaphthalen-1-ylidene)hydrazinyl]benzenesulfonate
PubChem CID6508820
Molecular FormulaC34H24N4Na2O8S2
Molecular Weight726.70 g/mol
Exact Mass726.08
IUPAC Namedisodium;3-methyl-5-[3-methyl-4-[(2E)-2-(2-oxonaphthalen-1-ylidene)hydrazinyl]-5-sulfonatophenyl]-2-[(2E)-2-(2-oxonaphthalen-1-ylidene)hydrazinyl]benzenesulfonate
SMILESCc1cc(-c2cc(C)c(N/N=C3/C(=O)C=Cc4ccccc43)c(S(=O)(=O)[O-])c2)cc(S(=O)(=O)[O-])c1N/N=C1/C(=O)C=Cc2ccccc21.[Na+].[Na+]
InChIInChI=1S/C34H26N4O8S2.2Na/c1-19-15-23(17-29(47(41,42)43)31(19)35-37-33-25-9-5-3-7-21(25)11-13-27(33)39)24-16-20(2)32(30(18-24)48(44,45)46)36-38-34-26-10-6-4-8-22(26)12-14-28(34)40;;/h3-18,35-36H,1-2H3,(H,41,42,43)(H,44,45,46);;/q;2*+1/p-2/b37-33+,38-34+;;
InChIKeyKEWVWZPBYRCPHK-PNRDVOISSA-L
XLogP-1.39
TPSA197.32 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.70
LogP ≤ 5-1.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of disodium;3-methyl-5-[3-methyl-4-[(2E)-2-(2-oxonaphthalen-1-ylidene)hydrazinyl]-5-sulfonatophenyl]-2-[(2E)-2-(2-oxonaphthalen-1-ylidene)hydrazinyl]benzenesulfonate?
The IUPAC name of disodium;3-methyl-5-[3-methyl-4-[(2E)-2-(2-oxonaphthalen-1-ylidene)hydrazinyl]-5-sulfonatophenyl]-2-[(2E)-2-(2-oxonaphthalen-1-ylidene)hydrazinyl]benzenesulfonate (CID 6508820) is disodium;3-methyl-5-[3-methyl-4-[(2E)-2-(2-oxonaphthalen-1-ylidene)hydrazinyl]-5-sulfonatophenyl]-2-[(2E)-2-(2-oxonaphthalen-1-ylidene)hydrazinyl]benzenesulfonate.
What is the SMILES notation for disodium;3-methyl-5-[3-methyl-4-[(2E)-2-(2-oxonaphthalen-1-ylidene)hydrazinyl]-5-sulfonatophenyl]-2-[(2E)-2-(2-oxonaphthalen-1-ylidene)hydrazinyl]benzenesulfonate?
The canonical SMILES for disodium;3-methyl-5-[3-methyl-4-[(2E)-2-(2-oxonaphthalen-1-ylidene)hydrazinyl]-5-sulfonatophenyl]-2-[(2E)-2-(2-oxonaphthalen-1-ylidene)hydrazinyl]benzenesulfonate is Cc1cc(-c2cc(C)c(N/N=C3/C(=O)C=Cc4ccccc43)c(S(=O)(=O)[O-])c2)cc(S(=O)(=O)[O-])c1N/N=C1/C(=O)C=Cc2ccccc21.[Na+].[Na+].
What is the InChIKey of disodium;3-methyl-5-[3-methyl-4-[(2E)-2-(2-oxonaphthalen-1-ylidene)hydrazinyl]-5-sulfonatophenyl]-2-[(2E)-2-(2-oxonaphthalen-1-ylidene)hydrazinyl]benzenesulfonate?
The InChIKey is KEWVWZPBYRCPHK-PNRDVOISSA-L. The full InChI is InChI=1S/C34H26N4O8S2.2Na/c1-19-15-23(17-29(47(41,42)43)31(19)35-37-33-25-9-5-3-7-21(25)11-13-27(33)39)24-16-20(2)32(30(18-24)48(44,45)46)36-38-34-26-10-6-4-8-22(26)12-14-28(34)40;;/h3-18,35-36H,1-2H3,(H,41,42,43)(H,44,45,46);;/q;2*+1/p-2/b37-33+,38-34+;;.
What are the key properties of disodium;3-methyl-5-[3-methyl-4-[(2E)-2-(2-oxonaphthalen-1-ylidene)hydrazinyl]-5-sulfonatophenyl]-2-[(2E)-2-(2-oxonaphthalen-1-ylidene)hydrazinyl]benzenesulfonate?
disodium;3-methyl-5-[3-methyl-4-[(2E)-2-(2-oxonaphthalen-1-ylidene)hydrazinyl]-5-sulfonatophenyl]-2-[(2E)-2-(2-oxonaphthalen-1-ylidene)hydrazinyl]benzenesulfonate has a molecular weight of 726.70 g/mol, XLogP of -1.39, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;3-methyl-5-[3-methyl-4-[(2E)-2-(2-oxonaphthalen-1-ylidene)hydrazinyl]-5-sulfonatophenyl]-2-[(2E)-2-(2-oxonaphthalen-1-ylidene)hydrazinyl]benzenesulfonate is sourced from PubChem (CID 6508820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).