lithium 3-[[4-[[4-(2-hydroxybutoxy)phenyl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]benzenesulfonate

C24H25LiN4O6S — CID 23668625

IUPAClithium 3-[[4-[[4-(2-hydroxybutoxy)phenyl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]benzenesulfonate
SMILESCCC(O)COc1ccc(/N=N/c2cc(C)c(/N=N/c3cccc(S(=O)(=O)[O-])c3)cc2OC)cc1.[Li+]
InChIInChI=1S/C24H26N4O6S.Li/c1-4-19(29)15-34-20-10-8-17(9-11-20)25-28-23-12-16(2)22(14-24(23)33-3)27-26-18-6-5-7-21(13-18)35(30,31)32;/h5-14,19,29H,4,15H2,1-3H3,(H,30,31,32);/q;+1/p-1/b27-26+,28-25+;
InChIKeyBINUNLRKNMJFHG-CSISOKLTSA-M
MW504.49 g/mol
LogP2.89
Rot. Bonds10

About lithium 3-[[4-[[4-(2-hydroxybutoxy)phenyl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]benzenesulfonate

lithium 3-[[4-[[4-(2-hydroxybutoxy)phenyl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]benzenesulfonate (PubChem CID 23668625) has the molecular formula C24H25LiN4O6S and a molecular weight of 504.49 g/mol. Its IUPAC name is lithium 3-[[4-[[4-(2-hydroxybutoxy)phenyl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]benzenesulfonate.

Molecular Properties

Compound Namelithium 3-[[4-[[4-(2-hydroxybutoxy)phenyl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]benzenesulfonate
PubChem CID23668625
Molecular FormulaC24H25LiN4O6S
Molecular Weight504.49 g/mol
Exact Mass504.17
IUPAC Namelithium 3-[[4-[[4-(2-hydroxybutoxy)phenyl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]benzenesulfonate
SMILESCCC(O)COc1ccc(/N=N/c2cc(C)c(/N=N/c3cccc(S(=O)(=O)[O-])c3)cc2OC)cc1.[Li+]
InChIInChI=1S/C24H26N4O6S.Li/c1-4-19(29)15-34-20-10-8-17(9-11-20)25-28-23-12-16(2)22(14-24(23)33-3)27-26-18-6-5-7-21(13-18)35(30,31)32;/h5-14,19,29H,4,15H2,1-3H3,(H,30,31,32);/q;+1/p-1/b27-26+,28-25+;
InChIKeyBINUNLRKNMJFHG-CSISOKLTSA-M
XLogP2.89
TPSA145.33 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.49
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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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Related Compounds

4-[[4-[[4-[(2R)-2-hydroxypropoxy]phenyl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]benzenesulfonic acid
CID 92953866
dilithium;3-[[3-methoxy-4-[[[2-methoxy-4-[(3-sulfophenyl)diazenyl]anilino]-oxidomethylidene]amino]phenyl]diazenyl]benzenesulfonate
CID 136863325
CID 170841645
CID 170841645
CID 170841644
CID 170841644
[5-methoxy-2-methyl-4-[[2-methyl-4-(4-pentoxyphenoxy)phenyl]diazenyl]phenyl]-[4-[[2-methyl-4-(4-pentoxyphenoxy)phenyl]diazenyl]phenyl]diazene
CID 88703398
disodium;2-[(4-amino-5-methoxy-2-methylphenyl)diazenyl]benzene-1,4-disulfonate
CID 102503830
2-[2-[[7-[(4-amino-2-methoxyphenyl)diazenyl]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-4-methyl-5-[(3-sulfophenyl)diazenyl]phenoxy]acetic acid
CID 136618008
decasodium;5-acetamido-3-[[4-[(4-ethylsulfonylphenyl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonate;tris(5-acetamido-3-[[4-[(4-ethylsulfonylphenyl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonate);5-acetamido-4-hydroxy-3-[[2-methoxy-5-methyl-4-[[4-[(4-methylphenyl)methylsulfonyl]phenyl]diazenyl]phenyl]diazenyl]naphthalene-2,7-disulfonate
CID 159562055
dodecasodium;bis(5-amino-3-[[4-[(4-ethylsulfonylphenyl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonate);tris(5-amino-3-[[4-[(4-ethylsulfonylphenyl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonate);5-amino-4-hydroxy-3-[[2-methoxy-5-methyl-4-[[4-[(4-methylphenyl)methylsulfonyl]phenyl]diazenyl]phenyl]diazenyl]naphthalene-2,7-disulfonate
CID 159744401
6-amino-4-hydroxy-3-[[2-methoxy-5-methyl-4-[[4-(pyrimidin-2-ylsulfamoyl)phenyl]diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 135608337
lithium;sodium;3-[[4-[[6-[bis(2-hydroxyethyl)amino]-4-[2-methoxy-4-[(3-sulfonatophenyl)diazenyl]phenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]-3-methoxyphenyl]diazenyl]benzenesulfonate
CID 137248479
2-[N-decyl-4-[(2-methoxy-5-methyl-4-phenyldiazenylphenyl)diazenyl]anilino]ethanol
CID 135225069

Frequently Asked Questions

What is the IUPAC name of lithium 3-[[4-[[4-(2-hydroxybutoxy)phenyl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]benzenesulfonate?
The IUPAC name of lithium 3-[[4-[[4-(2-hydroxybutoxy)phenyl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]benzenesulfonate (CID 23668625) is lithium 3-[[4-[[4-(2-hydroxybutoxy)phenyl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]benzenesulfonate.
What is the SMILES notation for lithium 3-[[4-[[4-(2-hydroxybutoxy)phenyl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]benzenesulfonate?
The canonical SMILES for lithium 3-[[4-[[4-(2-hydroxybutoxy)phenyl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]benzenesulfonate is CCC(O)COc1ccc(/N=N/c2cc(C)c(/N=N/c3cccc(S(=O)(=O)[O-])c3)cc2OC)cc1.[Li+].
What is the InChIKey of lithium 3-[[4-[[4-(2-hydroxybutoxy)phenyl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]benzenesulfonate?
The InChIKey is BINUNLRKNMJFHG-CSISOKLTSA-M. The full InChI is InChI=1S/C24H26N4O6S.Li/c1-4-19(29)15-34-20-10-8-17(9-11-20)25-28-23-12-16(2)22(14-24(23)33-3)27-26-18-6-5-7-21(13-18)35(30,31)32;/h5-14,19,29H,4,15H2,1-3H3,(H,30,31,32);/q;+1/p-1/b27-26+,28-25+;.
What are the key properties of lithium 3-[[4-[[4-(2-hydroxybutoxy)phenyl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]benzenesulfonate?
lithium 3-[[4-[[4-(2-hydroxybutoxy)phenyl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]benzenesulfonate has a molecular weight of 504.49 g/mol, XLogP of 2.89, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 3-[[4-[[4-(2-hydroxybutoxy)phenyl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]benzenesulfonate is sourced from PubChem (CID 23668625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).