sodium 3-[[4-[4-[(1,8-dihydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid

C34H26N4NaO16S4+ — CID 135421888

IUPACsodium 3-[[4-[4-[(1,8-dihydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid
SMILESCc1cc(-c2ccc(/N=N/c3c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)cc(O)c4c3O)c(C)c2)ccc1/N=N/c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c2c1O.[Na+]
InChIInChI=1S/C34H26N4O16S4.Na/c1-15-7-17(3-5-23(15)35-37-31-27(57(49,50)51)11-19-9-21(55(43,44)45)13-25(39)29(19)33(31)41)18-4-6-24(16(2)8-18)36-38-32-28(58(52,53)54)12-20-10-22(56(46,47)48)14-26(40)30(20)34(32)42;/h3-14,39-42H,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);/q;+1/b37-35+,38-36+;
InChIKeyOADXNFDCNXQEHO-DZPQVTRNSA-N
MW897.85 g/mol
LogP3.92
Rot. Bonds9

About sodium 3-[[4-[4-[(1,8-dihydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid

sodium 3-[[4-[4-[(1,8-dihydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid (PubChem CID 135421888) has the molecular formula C34H26N4NaO16S4+ and a molecular weight of 897.85 g/mol. Its IUPAC name is sodium 3-[[4-[4-[(1,8-dihydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid.

Molecular Properties

Compound Namesodium 3-[[4-[4-[(1,8-dihydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid
PubChem CID135421888
Molecular FormulaC34H26N4NaO16S4+
Molecular Weight897.85 g/mol
Exact Mass897.01
IUPAC Namesodium 3-[[4-[4-[(1,8-dihydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid
SMILESCc1cc(-c2ccc(/N=N/c3c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)cc(O)c4c3O)c(C)c2)ccc1/N=N/c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c2c1O.[Na+]
InChIInChI=1S/C34H26N4O16S4.Na/c1-15-7-17(3-5-23(15)35-37-31-27(57(49,50)51)11-19-9-21(55(43,44)45)13-25(39)29(19)33(31)41)18-4-6-24(16(2)8-18)36-38-32-28(58(52,53)54)12-20-10-22(56(46,47)48)14-26(40)30(20)34(32)42;/h3-14,39-42H,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);/q;+1/b37-35+,38-36+;
InChIKeyOADXNFDCNXQEHO-DZPQVTRNSA-N
XLogP3.92
TPSA347.84 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500897.85
LogP ≤ 53.92
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

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'}

Analyze sodium 3-[[4-[4-[(1,8-dihydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid with MolForge

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Related Compounds

CID 137218003
CID 137218003
sodium 5-amino-3-[[4-[4-[(8-amino-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 135421783
Trypan Blue, Vetec(TM) reagent grade
CID 135442966
trisodium;4,5-dihydroxy-3-[(4-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 170919803
disodium;4,5-dihydroxy-3-[(2-hydroxyphenyl)diazenyl]naphthalene-2,7-disulfonic acid;hydride
CID 173457469
CID 156592425
CID 156592425
CID 137221871
CID 137221871
CID 137221822
CID 137221822
3-[(4-acetyl-2-sulfophenyl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid
CID 137175808
3-[[4-[[4-[(4-amino-5-methoxy-2-methylphenyl)diazenyl]-2-methylphenyl]diazenyl]phenyl]diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid
CID 163479138
4,5-dihydroxy-3-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2,7-disulfonic acid
CID 4147930
sodium 4,5-dihydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonic acid
CID 135436511

Frequently Asked Questions

What is the IUPAC name of sodium 3-[[4-[4-[(1,8-dihydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid?
The IUPAC name of sodium 3-[[4-[4-[(1,8-dihydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid (CID 135421888) is sodium 3-[[4-[4-[(1,8-dihydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid.
What is the SMILES notation for sodium 3-[[4-[4-[(1,8-dihydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid?
The canonical SMILES for sodium 3-[[4-[4-[(1,8-dihydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid is Cc1cc(-c2ccc(/N=N/c3c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)cc(O)c4c3O)c(C)c2)ccc1/N=N/c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c2c1O.[Na+].
What is the InChIKey of sodium 3-[[4-[4-[(1,8-dihydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid?
The InChIKey is OADXNFDCNXQEHO-DZPQVTRNSA-N. The full InChI is InChI=1S/C34H26N4O16S4.Na/c1-15-7-17(3-5-23(15)35-37-31-27(57(49,50)51)11-19-9-21(55(43,44)45)13-25(39)29(19)33(31)41)18-4-6-24(16(2)8-18)36-38-32-28(58(52,53)54)12-20-10-22(56(46,47)48)14-26(40)30(20)34(32)42;/h3-14,39-42H,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);/q;+1/b37-35+,38-36+;.
What are the key properties of sodium 3-[[4-[4-[(1,8-dihydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid?
sodium 3-[[4-[4-[(1,8-dihydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid has a molecular weight of 897.85 g/mol, XLogP of 3.92, 9 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[[4-[4-[(1,8-dihydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid is sourced from PubChem (CID 135421888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).