disodium;8-[[4-[4-[[(E)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-2-methylphenyl]-3-methylphenyl]diazenyl]-7-hydroxynaphthalene-1,3-disulfonate

C34H27N5Na2O9S2 — CID 136632993

IUPACdisodium;8-[[4-[4-[[(E)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-2-methylphenyl]-3-methylphenyl]diazenyl]-7-hydroxynaphthalene-1,3-disulfonate
SMILESC/C(O)=C(\N=N\c1ccc(-c2ccc(/N=N/c3c(O)ccc4cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c34)cc2C)c(C)c1)C(=O)Nc1ccccc1.[Na+].[Na+]
InChIInChI=1S/C34H29N5O9S2.2Na/c1-19-15-24(36-38-32(21(3)40)34(42)35-23-7-5-4-6-8-23)10-12-27(19)28-13-11-25(16-20(28)2)37-39-33-29(41)14-9-22-17-26(49(43,44)45)18-30(31(22)33)50(46,47)48;;/h4-18,40-41H,1-3H3,(H,35,42)(H,43,44,45)(H,46,47,48);;/q;2*+1/p-2/b32-21+,38-36+,39-37+;;
InChIKeyOPDDXMUFXLITNR-YOKOKRNYSA-L
MW759.73 g/mol
LogP1.57
Rot. Bonds9

About disodium;8-[[4-[4-[[(E)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-2-methylphenyl]-3-methylphenyl]diazenyl]-7-hydroxynaphthalene-1,3-disulfonate

disodium;8-[[4-[4-[[(E)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-2-methylphenyl]-3-methylphenyl]diazenyl]-7-hydroxynaphthalene-1,3-disulfonate (PubChem CID 136632993) has the molecular formula C34H27N5Na2O9S2 and a molecular weight of 759.73 g/mol. Its IUPAC name is disodium;8-[[4-[4-[[(E)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-2-methylphenyl]-3-methylphenyl]diazenyl]-7-hydroxynaphthalene-1,3-disulfonate.

Molecular Properties

Compound Namedisodium;8-[[4-[4-[[(E)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-2-methylphenyl]-3-methylphenyl]diazenyl]-7-hydroxynaphthalene-1,3-disulfonate
PubChem CID136632993
Molecular FormulaC34H27N5Na2O9S2
Molecular Weight759.73 g/mol
Exact Mass759.10
IUPAC Namedisodium;8-[[4-[4-[[(E)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-2-methylphenyl]-3-methylphenyl]diazenyl]-7-hydroxynaphthalene-1,3-disulfonate
SMILESC/C(O)=C(\N=N\c1ccc(-c2ccc(/N=N/c3c(O)ccc4cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c34)cc2C)c(C)c1)C(=O)Nc1ccccc1.[Na+].[Na+]
InChIInChI=1S/C34H29N5O9S2.2Na/c1-19-15-24(36-38-32(21(3)40)34(42)35-23-7-5-4-6-8-23)10-12-27(19)28-13-11-25(16-20(28)2)37-39-33-29(41)14-9-22-17-26(49(43,44)45)18-30(31(22)33)50(46,47)48;;/h4-18,40-41H,1-3H3,(H,35,42)(H,43,44,45)(H,46,47,48);;/q;2*+1/p-2/b32-21+,38-36+,39-37+;;
InChIKeyOPDDXMUFXLITNR-YOKOKRNYSA-L
XLogP1.57
TPSA233.40 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.73
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze disodium;8-[[4-[4-[[(E)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-2-methylphenyl]-3-methylphenyl]diazenyl]-7-hydroxynaphthalene-1,3-disulfonate with MolForge

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Related Compounds

sodium 7-hydroxy-8-phenyldiazenylnaphthalene-1,3-disulfonate
CID 169408459
disodium;5-[[(Z)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-2-[4-[[(E)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-5-methyl-2-sulfonatophenyl]-4-methylbenzenesulfonate
CID 136595430
3-hydroxy-2-[(4-hydroxyphenyl)diazenyl]-N-phenylbut-2-enamide
CID 157218994
pentaazanium;pentadecasodium;tetrakis(7-hydroxy-8-[[4-[(3-phosphonatophenyl)diazenyl]-2-sulfonatophenyl]diazenyl]naphthalene-1,3-disulfonate)
CID 136633648
7-hydroxy-3-sulfo-8-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]naphthalene-1-sulfonate;molecular hydrogen
CID 161131700
7-hydroxy-3-sulfo-8-[[4-[[4-[2-(8-sulfo-6-sulfonatonaphthalen-2-yl)hydrazinyl]phenyl]carbamoyl]phenyl]diazenyl]naphthalene-1-sulfonate
CID 158730491
carbanylium;7-hydroxy-8-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonate
CID 160526202
sodium 7-hydroxy-8-[[2-methyl-4-[(2-methyl-4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-1-sulfonate
CID 156676683
trisodium;8-hydroxy-7-[[4-[4-[(2-hydroxynaphthalen-1-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-1,3,6-trisulfonate
CID 135462996
6-hydroxy-5-[[4-[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]-2-methylphenyl]-3-methylphenyl]diazenyl]naphthalene-2-sulfonic acid
CID 136714884
sodium;2-[[(E)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]naphthalene-1-sulfonate;methanol
CID 139174046
sodium 2-[4-[[(E)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate
CID 135735859

Frequently Asked Questions

What is the IUPAC name of disodium;8-[[4-[4-[[(E)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-2-methylphenyl]-3-methylphenyl]diazenyl]-7-hydroxynaphthalene-1,3-disulfonate?
The IUPAC name of disodium;8-[[4-[4-[[(E)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-2-methylphenyl]-3-methylphenyl]diazenyl]-7-hydroxynaphthalene-1,3-disulfonate (CID 136632993) is disodium;8-[[4-[4-[[(E)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-2-methylphenyl]-3-methylphenyl]diazenyl]-7-hydroxynaphthalene-1,3-disulfonate.
What is the SMILES notation for disodium;8-[[4-[4-[[(E)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-2-methylphenyl]-3-methylphenyl]diazenyl]-7-hydroxynaphthalene-1,3-disulfonate?
The canonical SMILES for disodium;8-[[4-[4-[[(E)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-2-methylphenyl]-3-methylphenyl]diazenyl]-7-hydroxynaphthalene-1,3-disulfonate is C/C(O)=C(\N=N\c1ccc(-c2ccc(/N=N/c3c(O)ccc4cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c34)cc2C)c(C)c1)C(=O)Nc1ccccc1.[Na+].[Na+].
What is the InChIKey of disodium;8-[[4-[4-[[(E)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-2-methylphenyl]-3-methylphenyl]diazenyl]-7-hydroxynaphthalene-1,3-disulfonate?
The InChIKey is OPDDXMUFXLITNR-YOKOKRNYSA-L. The full InChI is InChI=1S/C34H29N5O9S2.2Na/c1-19-15-24(36-38-32(21(3)40)34(42)35-23-7-5-4-6-8-23)10-12-27(19)28-13-11-25(16-20(28)2)37-39-33-29(41)14-9-22-17-26(49(43,44)45)18-30(31(22)33)50(46,47)48;;/h4-18,40-41H,1-3H3,(H,35,42)(H,43,44,45)(H,46,47,48);;/q;2*+1/p-2/b32-21+,38-36+,39-37+;;.
What are the key properties of disodium;8-[[4-[4-[[(E)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-2-methylphenyl]-3-methylphenyl]diazenyl]-7-hydroxynaphthalene-1,3-disulfonate?
disodium;8-[[4-[4-[[(E)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-2-methylphenyl]-3-methylphenyl]diazenyl]-7-hydroxynaphthalene-1,3-disulfonate has a molecular weight of 759.73 g/mol, XLogP of 1.57, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;8-[[4-[4-[[(E)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-2-methylphenyl]-3-methylphenyl]diazenyl]-7-hydroxynaphthalene-1,3-disulfonate is sourced from PubChem (CID 136632993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).