2,4-diamino-3-[[4-[4-[(1,3-diamino-4-sulfonaphthalen-2-yl)diazenyl]-3-methylsulfanylphenyl]-2-(sulfanylmethyl)phenyl]diazenyl]naphthalene-1-sulfonic acid

C34H30N8O6S4 — CID 161217733

IUPAC2,4-diamino-3-[[4-[4-[(1,3-diamino-4-sulfonaphthalen-2-yl)diazenyl]-3-methylsulfanylphenyl]-2-(sulfanylmethyl)phenyl]diazenyl]naphthalene-1-sulfonic acid
SMILESCSc1cc(-c2ccc(/N=N/c3c(N)c(S(=O)(=O)O)c4ccccc4c3N)c(CS)c2)ccc1/N=N/c1c(N)c(S(=O)(=O)O)c2ccccc2c1N
InChIInChI=1S/C34H30N8O6S4/c1-50-26-15-18(11-13-25(26)40-42-32-28(36)21-7-3-5-9-23(21)34(30(32)38)52(46,47)48)17-10-12-24(19(14-17)16-49)39-41-31-27(35)20-6-2-4-8-22(20)33(29(31)37)51(43,44)45/h2-15,49H,16,35-38H2,1H3,(H,43,44,45)(H,46,47,48)/b41-39+,42-40+
InChIKeyUXCBNFZJVXKLAG-LMXNTIJMSA-N
MW774.93 g/mol
LogP8.46
Rot. Bonds9

About 2,4-diamino-3-[[4-[4-[(1,3-diamino-4-sulfonaphthalen-2-yl)diazenyl]-3-methylsulfanylphenyl]-2-(sulfanylmethyl)phenyl]diazenyl]naphthalene-1-sulfonic acid

2,4-diamino-3-[[4-[4-[(1,3-diamino-4-sulfonaphthalen-2-yl)diazenyl]-3-methylsulfanylphenyl]-2-(sulfanylmethyl)phenyl]diazenyl]naphthalene-1-sulfonic acid (PubChem CID 161217733) has the molecular formula C34H30N8O6S4 and a molecular weight of 774.93 g/mol. Its IUPAC name is 2,4-diamino-3-[[4-[4-[(1,3-diamino-4-sulfonaphthalen-2-yl)diazenyl]-3-methylsulfanylphenyl]-2-(sulfanylmethyl)phenyl]diazenyl]naphthalene-1-sulfonic acid.

Molecular Properties

Compound Name2,4-diamino-3-[[4-[4-[(1,3-diamino-4-sulfonaphthalen-2-yl)diazenyl]-3-methylsulfanylphenyl]-2-(sulfanylmethyl)phenyl]diazenyl]naphthalene-1-sulfonic acid
PubChem CID161217733
Molecular FormulaC34H30N8O6S4
Molecular Weight774.93 g/mol
Exact Mass774.12
IUPAC Name2,4-diamino-3-[[4-[4-[(1,3-diamino-4-sulfonaphthalen-2-yl)diazenyl]-3-methylsulfanylphenyl]-2-(sulfanylmethyl)phenyl]diazenyl]naphthalene-1-sulfonic acid
SMILESCSc1cc(-c2ccc(/N=N/c3c(N)c(S(=O)(=O)O)c4ccccc4c3N)c(CS)c2)ccc1/N=N/c1c(N)c(S(=O)(=O)O)c2ccccc2c1N
InChIInChI=1S/C34H30N8O6S4/c1-50-26-15-18(11-13-25(26)40-42-32-28(36)21-7-3-5-9-23(21)34(30(32)38)52(46,47)48)17-10-12-24(19(14-17)16-49)39-41-31-27(35)20-6-2-4-8-22(20)33(29(31)37)51(43,44)45/h2-15,49H,16,35-38H2,1H3,(H,43,44,45)(H,46,47,48)/b41-39+,42-40+
InChIKeyUXCBNFZJVXKLAG-LMXNTIJMSA-N
XLogP8.46
TPSA262.26 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500774.93
LogP ≤ 58.46
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2,4-diamino-3-[[4-[4-[(1,3-diamino-4-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid
CID 160978939
1-amino-4-[[4-[4-[(4-amino-3-sulfonaphthalen-1-yl)diazenyl]-3-propylphenyl]-2-propylphenyl]diazenyl]naphthalene-2-sulfonic acid
CID 153382275
3-[[4-(4-amino-3-methylsulfanylphenyl)-2-methylsulfanylphenyl]diazenyl]-4-[(2,2,2-trifluoroacetyl)amino]naphthalene-1-sulfonic acid
CID 166725600
2-[(4-amino-2-ethylphenyl)diazenyl]naphthalene-1-sulfonic acid
CID 139781247
3,4-diaminonaphthalene-1,2-disulfonic acid
CID 3017322
4-[(2-hydroxynaphthalen-1-yl)diazenyl]-3-methylbenzenesulfonic acid
CID 22117
4-amino-3-[[4-[4-[(1-amino-4-sulfamoylnaphthalen-2-yl)diazenyl]-3-fluorophenyl]-2-fluorophenyl]diazenyl]naphthalene-1-sulfonamide
CID 153382327
8-hydroxy-7-[(2-methylsulfanylphenyl)diazenyl]quinoline-5-sulfonic acid
CID 136704038
4-amino-3-[(5-amino-4-methyl-2-sulfophenyl)diazenyl]-5-hydroxy-6-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonic acid
CID 135977968
4-amino-3-[[4-[4-[(1-amino-3-sulfonaphthalen-2-yl)diazenyl]-2-methylphenyl]-3-methylphenyl]diazenyl]naphthalene-2-sulfonic acid
CID 153382256
4-amino-3-decylnaphthalene-1,2-disulfonic acid
CID 163283825
4-hydroxy-3-[[4-[4-[[4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]naphthalene-1-sulfonic acid
CID 136694696

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-3-[[4-[4-[(1,3-diamino-4-sulfonaphthalen-2-yl)diazenyl]-3-methylsulfanylphenyl]-2-(sulfanylmethyl)phenyl]diazenyl]naphthalene-1-sulfonic acid?
The IUPAC name of 2,4-diamino-3-[[4-[4-[(1,3-diamino-4-sulfonaphthalen-2-yl)diazenyl]-3-methylsulfanylphenyl]-2-(sulfanylmethyl)phenyl]diazenyl]naphthalene-1-sulfonic acid (CID 161217733) is 2,4-diamino-3-[[4-[4-[(1,3-diamino-4-sulfonaphthalen-2-yl)diazenyl]-3-methylsulfanylphenyl]-2-(sulfanylmethyl)phenyl]diazenyl]naphthalene-1-sulfonic acid.
What is the SMILES notation for 2,4-diamino-3-[[4-[4-[(1,3-diamino-4-sulfonaphthalen-2-yl)diazenyl]-3-methylsulfanylphenyl]-2-(sulfanylmethyl)phenyl]diazenyl]naphthalene-1-sulfonic acid?
The canonical SMILES for 2,4-diamino-3-[[4-[4-[(1,3-diamino-4-sulfonaphthalen-2-yl)diazenyl]-3-methylsulfanylphenyl]-2-(sulfanylmethyl)phenyl]diazenyl]naphthalene-1-sulfonic acid is CSc1cc(-c2ccc(/N=N/c3c(N)c(S(=O)(=O)O)c4ccccc4c3N)c(CS)c2)ccc1/N=N/c1c(N)c(S(=O)(=O)O)c2ccccc2c1N.
What is the InChIKey of 2,4-diamino-3-[[4-[4-[(1,3-diamino-4-sulfonaphthalen-2-yl)diazenyl]-3-methylsulfanylphenyl]-2-(sulfanylmethyl)phenyl]diazenyl]naphthalene-1-sulfonic acid?
The InChIKey is UXCBNFZJVXKLAG-LMXNTIJMSA-N. The full InChI is InChI=1S/C34H30N8O6S4/c1-50-26-15-18(11-13-25(26)40-42-32-28(36)21-7-3-5-9-23(21)34(30(32)38)52(46,47)48)17-10-12-24(19(14-17)16-49)39-41-31-27(35)20-6-2-4-8-22(20)33(29(31)37)51(43,44)45/h2-15,49H,16,35-38H2,1H3,(H,43,44,45)(H,46,47,48)/b41-39+,42-40+.
What are the key properties of 2,4-diamino-3-[[4-[4-[(1,3-diamino-4-sulfonaphthalen-2-yl)diazenyl]-3-methylsulfanylphenyl]-2-(sulfanylmethyl)phenyl]diazenyl]naphthalene-1-sulfonic acid?
2,4-diamino-3-[[4-[4-[(1,3-diamino-4-sulfonaphthalen-2-yl)diazenyl]-3-methylsulfanylphenyl]-2-(sulfanylmethyl)phenyl]diazenyl]naphthalene-1-sulfonic acid has a molecular weight of 774.93 g/mol, XLogP of 8.46, 9 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-3-[[4-[4-[(1,3-diamino-4-sulfonaphthalen-2-yl)diazenyl]-3-methylsulfanylphenyl]-2-(sulfanylmethyl)phenyl]diazenyl]naphthalene-1-sulfonic acid is sourced from PubChem (CID 161217733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).