disodium;8-[[4-[4-[(4-ethoxyphenyl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-7-hydroxynaphthalene-1,3-disulfonate

C32H26N4Na2O8S2 — CID 22827

IUPACdisodium;8-[[4-[4-[(4-ethoxyphenyl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-7-hydroxynaphthalene-1,3-disulfonate
SMILESCCOc1ccc(/N=N/c2ccc(-c3ccc(/N=N/c4c(O)ccc5cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c45)c(C)c3)cc2C)cc1.[Na+].[Na+]
InChIInChI=1S/C32H28N4O8S2.2Na/c1-4-44-25-10-8-24(9-11-25)33-34-27-12-5-21(15-19(27)2)22-6-13-28(20(3)16-22)35-36-32-29(37)14-7-23-17-26(45(38,39)40)18-30(31(23)32)46(41,42)43;;/h5-18,37H,4H2,1-3H3,(H,38,39,40)(H,41,42,43);;/q;2*+1/p-2/b34-33+,36-35+;;
InChIKeySLZCDQVDTBWJND-VCLNPSOFSA-L
MW704.69 g/mol
LogP1.87
Rot. Bonds9

About disodium;8-[[4-[4-[(4-ethoxyphenyl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-7-hydroxynaphthalene-1,3-disulfonate

disodium;8-[[4-[4-[(4-ethoxyphenyl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-7-hydroxynaphthalene-1,3-disulfonate (PubChem CID 22827) has the molecular formula C32H26N4Na2O8S2 and a molecular weight of 704.69 g/mol. Its IUPAC name is disodium;8-[[4-[4-[(4-ethoxyphenyl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-7-hydroxynaphthalene-1,3-disulfonate.

Molecular Properties

Compound Namedisodium;8-[[4-[4-[(4-ethoxyphenyl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-7-hydroxynaphthalene-1,3-disulfonate
PubChem CID22827
Molecular FormulaC32H26N4Na2O8S2
Molecular Weight704.69 g/mol
Exact Mass704.10
IUPAC Namedisodium;8-[[4-[4-[(4-ethoxyphenyl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-7-hydroxynaphthalene-1,3-disulfonate
SMILESCCOc1ccc(/N=N/c2ccc(-c3ccc(/N=N/c4c(O)ccc5cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c45)c(C)c3)cc2C)cc1.[Na+].[Na+]
InChIInChI=1S/C32H28N4O8S2.2Na/c1-4-44-25-10-8-24(9-11-25)33-34-27-12-5-21(15-19(27)2)22-6-13-28(20(3)16-22)35-36-32-29(37)14-7-23-17-26(45(38,39)40)18-30(31(23)32)46(41,42)43;;/h5-18,37H,4H2,1-3H3,(H,38,39,40)(H,41,42,43);;/q;2*+1/p-2/b34-33+,36-35+;;
InChIKeySLZCDQVDTBWJND-VCLNPSOFSA-L
XLogP1.87
TPSA193.30 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.69
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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;8-[[4-[4-[(4-ethoxyphenyl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-7-hydroxynaphthalene-1,3-disulfonate?
The IUPAC name of disodium;8-[[4-[4-[(4-ethoxyphenyl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-7-hydroxynaphthalene-1,3-disulfonate (CID 22827) is disodium;8-[[4-[4-[(4-ethoxyphenyl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-7-hydroxynaphthalene-1,3-disulfonate.
What is the SMILES notation for disodium;8-[[4-[4-[(4-ethoxyphenyl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-7-hydroxynaphthalene-1,3-disulfonate?
The canonical SMILES for disodium;8-[[4-[4-[(4-ethoxyphenyl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-7-hydroxynaphthalene-1,3-disulfonate is CCOc1ccc(/N=N/c2ccc(-c3ccc(/N=N/c4c(O)ccc5cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c45)c(C)c3)cc2C)cc1.[Na+].[Na+].
What is the InChIKey of disodium;8-[[4-[4-[(4-ethoxyphenyl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-7-hydroxynaphthalene-1,3-disulfonate?
The InChIKey is SLZCDQVDTBWJND-VCLNPSOFSA-L. The full InChI is InChI=1S/C32H28N4O8S2.2Na/c1-4-44-25-10-8-24(9-11-25)33-34-27-12-5-21(15-19(27)2)22-6-13-28(20(3)16-22)35-36-32-29(37)14-7-23-17-26(45(38,39)40)18-30(31(23)32)46(41,42)43;;/h5-18,37H,4H2,1-3H3,(H,38,39,40)(H,41,42,43);;/q;2*+1/p-2/b34-33+,36-35+;;.
What are the key properties of disodium;8-[[4-[4-[(4-ethoxyphenyl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-7-hydroxynaphthalene-1,3-disulfonate?
disodium;8-[[4-[4-[(4-ethoxyphenyl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-7-hydroxynaphthalene-1,3-disulfonate has a molecular weight of 704.69 g/mol, XLogP of 1.87, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;8-[[4-[4-[(4-ethoxyphenyl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-7-hydroxynaphthalene-1,3-disulfonate is sourced from PubChem (CID 22827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).