disodium;2,4-diamino-3-[(4-ethenylsulfonyl-2-methoxy-5-methylphenyl)diazenyl]-5-[(4-ethenylsulfonyl-2-sulfonatophenyl)diazenyl]benzenesulfonate;methane

C25H26N6Na2O11S4 — CID 161368652

IUPACdisodium;2,4-diamino-3-[(4-ethenylsulfonyl-2-methoxy-5-methylphenyl)diazenyl]-5-[(4-ethenylsulfonyl-2-sulfonatophenyl)diazenyl]benzenesulfonate;methane
SMILESC.C=CS(=O)(=O)c1ccc(/N=N/c2cc(S(=O)(=O)[O-])c(N)c(/N=N/c3cc(C)c(S(=O)(=O)C=C)cc3OC)c2N)c(S(=O)(=O)[O-])c1.[Na+].[Na+]
InChIInChI=1S/C24H24N6O11S4.CH4.2Na/c1-5-42(31,32)14-7-8-15(20(10-14)44(35,36)37)27-29-17-11-21(45(38,39)40)23(26)24(22(17)25)30-28-16-9-13(3)19(12-18(16)41-4)43(33,34)6-2;;;/h5-12H,1-2,25-26H2,3-4H3,(H,35,36,37)(H,38,39,40);1H4;;/q;;2*+1/p-2/b29-27+,30-28+;;;
InChIKeyVQDZQKUZJFVVBN-CRLMKPFESA-L
MW760.76 g/mol
LogP-1.71
Rot. Bonds11

About disodium;2,4-diamino-3-[(4-ethenylsulfonyl-2-methoxy-5-methylphenyl)diazenyl]-5-[(4-ethenylsulfonyl-2-sulfonatophenyl)diazenyl]benzenesulfonate;methane

disodium;2,4-diamino-3-[(4-ethenylsulfonyl-2-methoxy-5-methylphenyl)diazenyl]-5-[(4-ethenylsulfonyl-2-sulfonatophenyl)diazenyl]benzenesulfonate;methane (PubChem CID 161368652) has the molecular formula C25H26N6Na2O11S4 and a molecular weight of 760.76 g/mol. Its IUPAC name is disodium;2,4-diamino-3-[(4-ethenylsulfonyl-2-methoxy-5-methylphenyl)diazenyl]-5-[(4-ethenylsulfonyl-2-sulfonatophenyl)diazenyl]benzenesulfonate;methane.

Molecular Properties

Compound Namedisodium;2,4-diamino-3-[(4-ethenylsulfonyl-2-methoxy-5-methylphenyl)diazenyl]-5-[(4-ethenylsulfonyl-2-sulfonatophenyl)diazenyl]benzenesulfonate;methane
PubChem CID161368652
Molecular FormulaC25H26N6Na2O11S4
Molecular Weight760.76 g/mol
Exact Mass760.03
IUPAC Namedisodium;2,4-diamino-3-[(4-ethenylsulfonyl-2-methoxy-5-methylphenyl)diazenyl]-5-[(4-ethenylsulfonyl-2-sulfonatophenyl)diazenyl]benzenesulfonate;methane
SMILESC.C=CS(=O)(=O)c1ccc(/N=N/c2cc(S(=O)(=O)[O-])c(N)c(/N=N/c3cc(C)c(S(=O)(=O)C=C)cc3OC)c2N)c(S(=O)(=O)[O-])c1.[Na+].[Na+]
InChIInChI=1S/C24H24N6O11S4.CH4.2Na/c1-5-42(31,32)14-7-8-15(20(10-14)44(35,36)37)27-29-17-11-21(45(38,39)40)23(26)24(22(17)25)30-28-16-9-13(3)19(12-18(16)41-4)43(33,34)6-2;;;/h5-12H,1-2,25-26H2,3-4H3,(H,35,36,37)(H,38,39,40);1H4;;/q;;2*+1/p-2/b29-27+,30-28+;;;
InChIKeyVQDZQKUZJFVVBN-CRLMKPFESA-L
XLogP-1.71
TPSA293.39 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.76
LogP ≤ 5-1.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

7-amino-8-[(4-ethenylsulfonyl-2-sulfophenyl)diazenyl]-4-hydroxy-3-[[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 165364010
4-methoxy-2-methyl-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid
CID 89359765
CID 156592243
CID 156592243
aluminum 5-[(2-methoxy-5-methyl-4-sulfonatophenyl)diazenyl]-6-oxidonaphthalene-2-sulfonate
CID 171390238
4-[[4-[(4-amino-3-methoxy-7-sulfonaphthalen-1-yl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]benzene-1,3-disulfonic acid
CID 137493023
3-hydroxy-4-[(2-methoxy-5-methyl-4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 136669477
disodium;2-[(4-amino-5-methoxy-2-methylphenyl)diazenyl]benzene-1,4-disulfonate
CID 102503830
4-amino-6-[[4-[(1,8-dihydroxy-3,6-disulfonatonaphthalen-2-yl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonate
CID 3770913
4-[(2,4-diamino-5-methyl-3-phenyldiazenylphenyl)diazenyl]benzenesulfonic acid
CID 3019547
trisodium;2,4-diamino-3-[(3-cyanophenyl)diazenyl]-5-[[4-(2-sulfinatooxyethylsulfonyl)-2-sulfonatophenyl]diazenyl]benzenesulfonate;hydroxide
CID 140592812
CID 131884354
CID 131884354
4-[4-[[2-methoxy-5-methyl-4-(2-sulfoethylsulfonyl)phenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid
CID 135790034

Frequently Asked Questions

What is the IUPAC name of disodium;2,4-diamino-3-[(4-ethenylsulfonyl-2-methoxy-5-methylphenyl)diazenyl]-5-[(4-ethenylsulfonyl-2-sulfonatophenyl)diazenyl]benzenesulfonate;methane?
The IUPAC name of disodium;2,4-diamino-3-[(4-ethenylsulfonyl-2-methoxy-5-methylphenyl)diazenyl]-5-[(4-ethenylsulfonyl-2-sulfonatophenyl)diazenyl]benzenesulfonate;methane (CID 161368652) is disodium;2,4-diamino-3-[(4-ethenylsulfonyl-2-methoxy-5-methylphenyl)diazenyl]-5-[(4-ethenylsulfonyl-2-sulfonatophenyl)diazenyl]benzenesulfonate;methane.
What is the SMILES notation for disodium;2,4-diamino-3-[(4-ethenylsulfonyl-2-methoxy-5-methylphenyl)diazenyl]-5-[(4-ethenylsulfonyl-2-sulfonatophenyl)diazenyl]benzenesulfonate;methane?
The canonical SMILES for disodium;2,4-diamino-3-[(4-ethenylsulfonyl-2-methoxy-5-methylphenyl)diazenyl]-5-[(4-ethenylsulfonyl-2-sulfonatophenyl)diazenyl]benzenesulfonate;methane is C.C=CS(=O)(=O)c1ccc(/N=N/c2cc(S(=O)(=O)[O-])c(N)c(/N=N/c3cc(C)c(S(=O)(=O)C=C)cc3OC)c2N)c(S(=O)(=O)[O-])c1.[Na+].[Na+].
What is the InChIKey of disodium;2,4-diamino-3-[(4-ethenylsulfonyl-2-methoxy-5-methylphenyl)diazenyl]-5-[(4-ethenylsulfonyl-2-sulfonatophenyl)diazenyl]benzenesulfonate;methane?
The InChIKey is VQDZQKUZJFVVBN-CRLMKPFESA-L. The full InChI is InChI=1S/C24H24N6O11S4.CH4.2Na/c1-5-42(31,32)14-7-8-15(20(10-14)44(35,36)37)27-29-17-11-21(45(38,39)40)23(26)24(22(17)25)30-28-16-9-13(3)19(12-18(16)41-4)43(33,34)6-2;;;/h5-12H,1-2,25-26H2,3-4H3,(H,35,36,37)(H,38,39,40);1H4;;/q;;2*+1/p-2/b29-27+,30-28+;;;.
What are the key properties of disodium;2,4-diamino-3-[(4-ethenylsulfonyl-2-methoxy-5-methylphenyl)diazenyl]-5-[(4-ethenylsulfonyl-2-sulfonatophenyl)diazenyl]benzenesulfonate;methane?
disodium;2,4-diamino-3-[(4-ethenylsulfonyl-2-methoxy-5-methylphenyl)diazenyl]-5-[(4-ethenylsulfonyl-2-sulfonatophenyl)diazenyl]benzenesulfonate;methane has a molecular weight of 760.76 g/mol, XLogP of -1.71, 11 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2,4-diamino-3-[(4-ethenylsulfonyl-2-methoxy-5-methylphenyl)diazenyl]-5-[(4-ethenylsulfonyl-2-sulfonatophenyl)diazenyl]benzenesulfonate;methane is sourced from PubChem (CID 161368652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).