3,5-diamino-2-[(5-methyl-1-sulfonaphthalen-2-yl)diazenyl]-6-[(1-sulfonaphthalen-2-yl)diazenyl]-4-[[4-(2-sulfooxyethoxysulfinyl)phenyl]diazenyl]benzoic acid

C36H30N8O14S4 — CID 54459791

IUPAC3,5-diamino-2-[(5-methyl-1-sulfonaphthalen-2-yl)diazenyl]-6-[(1-sulfonaphthalen-2-yl)diazenyl]-4-[[4-(2-sulfooxyethoxysulfinyl)phenyl]diazenyl]benzoic acid
SMILESCc1cccc2c(S(=O)(=O)O)c(/N=N/c3c(N)c(/N=N/c4ccc(S(=O)OCCOS(=O)(=O)O)cc4)c(N)c(/N=N/c4ccc5ccccc5c4S(=O)(=O)O)c3C(=O)O)ccc12
InChIInChI=1S/C36H30N8O14S4/c1-19-5-4-8-25-23(19)14-16-27(35(25)61(51,52)53)41-43-32-28(36(45)46)31(42-40-26-15-9-20-6-2-3-7-24(20)34(26)60(48,49)50)29(37)33(30(32)38)44-39-21-10-12-22(13-11-21)59(47)57-17-18-58-62(54,55)56/h2-16H,17-18,37-38H2,1H3,(H,45,46)(H,48,49,50)(H,51,52,53)(H,54,55,56)/b42-40+,43-41+,44-39+
InChIKeyXAUTZAZRDRCKLG-VDRMJBJXSA-N
MW926.95 g/mol
LogP7.76
Rot. Bonds15

About 3,5-diamino-2-[(5-methyl-1-sulfonaphthalen-2-yl)diazenyl]-6-[(1-sulfonaphthalen-2-yl)diazenyl]-4-[[4-(2-sulfooxyethoxysulfinyl)phenyl]diazenyl]benzoic acid

3,5-diamino-2-[(5-methyl-1-sulfonaphthalen-2-yl)diazenyl]-6-[(1-sulfonaphthalen-2-yl)diazenyl]-4-[[4-(2-sulfooxyethoxysulfinyl)phenyl]diazenyl]benzoic acid (PubChem CID 54459791) has the molecular formula C36H30N8O14S4 and a molecular weight of 926.95 g/mol. Its IUPAC name is 3,5-diamino-2-[(5-methyl-1-sulfonaphthalen-2-yl)diazenyl]-6-[(1-sulfonaphthalen-2-yl)diazenyl]-4-[[4-(2-sulfooxyethoxysulfinyl)phenyl]diazenyl]benzoic acid.

Molecular Properties

Compound Name3,5-diamino-2-[(5-methyl-1-sulfonaphthalen-2-yl)diazenyl]-6-[(1-sulfonaphthalen-2-yl)diazenyl]-4-[[4-(2-sulfooxyethoxysulfinyl)phenyl]diazenyl]benzoic acid
PubChem CID54459791
Molecular FormulaC36H30N8O14S4
Molecular Weight926.95 g/mol
Exact Mass926.08
IUPAC Name3,5-diamino-2-[(5-methyl-1-sulfonaphthalen-2-yl)diazenyl]-6-[(1-sulfonaphthalen-2-yl)diazenyl]-4-[[4-(2-sulfooxyethoxysulfinyl)phenyl]diazenyl]benzoic acid
SMILESCc1cccc2c(S(=O)(=O)O)c(/N=N/c3c(N)c(/N=N/c4ccc(S(=O)OCCOS(=O)(=O)O)cc4)c(N)c(/N=N/c4ccc5ccccc5c4S(=O)(=O)O)c3C(=O)O)ccc12
InChIInChI=1S/C36H30N8O14S4/c1-19-5-4-8-25-23(19)14-16-27(35(25)61(51,52)53)41-43-32-28(36(45)46)31(42-40-26-15-9-20-6-2-3-7-24(20)34(26)60(48,49)50)29(37)33(30(32)38)44-39-21-10-12-22(13-11-21)59(47)57-17-18-58-62(54,55)56/h2-16H,17-18,37-38H2,1H3,(H,45,46)(H,48,49,50)(H,51,52,53)(H,54,55,56)/b42-40+,43-41+,44-39+
InChIKeyXAUTZAZRDRCKLG-VDRMJBJXSA-N
XLogP7.76
TPSA362.14 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms62
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500926.95
LogP ≤ 57.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 3,5-diamino-2-[(5-methyl-1-sulfonaphthalen-2-yl)diazenyl]-6-[(1-sulfonaphthalen-2-yl)diazenyl]-4-[[4-(2-sulfooxyethoxysulfinyl)phenyl]diazenyl]benzoic acid with MolForge

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Related Compounds

3,5-diamino-2,4-bis[[4-(2-sulfooxyethoxysulfinyl)phenyl]diazenyl]-6-[(2-sulfophenyl)diazenyl]benzoic acid
CID 54336630
3,5-diamino-2-[(1,5-disulfonaphthalen-2-yl)diazenyl]-4,6-bis[(4-ethenylsulfonylphenyl)diazenyl]benzoic acid
CID 90471156
3,5-diamino-2,4-bis[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-6-[(2-sulfophenyl)diazenyl]benzoic acid
CID 155608084
2-[[8-amino-1-hydroxy-3-methyl-7-(methylideneamino)naphthalen-2-yl]diazenyl]-5-methylnaphthalene-1-sulfonic acid;methanesulfonic acid
CID 136653905
3,5-diamino-2,4-bis(phenyldiazenyl)-6-[(4-phenyldiazenylphenyl)diazenyl]benzoic acid
CID 89254790
4-[[4-[(2-hydroxynaphthalen-1-yl)diazenyl]-3-methylphenyl]diazenyl]benzenesulfonic acid
CID 3020169
2-[[5-acetamido-2-methoxy-4-[[2-sulfo-4-(3-sulfooxypropyl)phenyl]diazenyl]phenyl]diazenyl]-3,5-diamino-4,6-bis[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid
CID 90250303
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-[(2,4-diamino-5-methyl-3-phenyldiazenylphenyl)diazenyl]benzenesulfonic acid
CID 3019547
2,4-diamino-3-[[4-[4-[(1,3-diamino-4-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid
CID 160978939
3,5-diamino-2-[[5-(hydroxymethyl)-2-sulfo-4-[[4-(2-sulfooxyprop-2-enyl)phenyl]diazenyl]phenyl]diazenyl]-4-[(4-methylphenyl)diazenyl]-6-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid
CID 89254829
2-[(4-amino-2-ethylphenyl)diazenyl]naphthalene-1-sulfonic acid
CID 139781247

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-2-[(5-methyl-1-sulfonaphthalen-2-yl)diazenyl]-6-[(1-sulfonaphthalen-2-yl)diazenyl]-4-[[4-(2-sulfooxyethoxysulfinyl)phenyl]diazenyl]benzoic acid?
The IUPAC name of 3,5-diamino-2-[(5-methyl-1-sulfonaphthalen-2-yl)diazenyl]-6-[(1-sulfonaphthalen-2-yl)diazenyl]-4-[[4-(2-sulfooxyethoxysulfinyl)phenyl]diazenyl]benzoic acid (CID 54459791) is 3,5-diamino-2-[(5-methyl-1-sulfonaphthalen-2-yl)diazenyl]-6-[(1-sulfonaphthalen-2-yl)diazenyl]-4-[[4-(2-sulfooxyethoxysulfinyl)phenyl]diazenyl]benzoic acid.
What is the SMILES notation for 3,5-diamino-2-[(5-methyl-1-sulfonaphthalen-2-yl)diazenyl]-6-[(1-sulfonaphthalen-2-yl)diazenyl]-4-[[4-(2-sulfooxyethoxysulfinyl)phenyl]diazenyl]benzoic acid?
The canonical SMILES for 3,5-diamino-2-[(5-methyl-1-sulfonaphthalen-2-yl)diazenyl]-6-[(1-sulfonaphthalen-2-yl)diazenyl]-4-[[4-(2-sulfooxyethoxysulfinyl)phenyl]diazenyl]benzoic acid is Cc1cccc2c(S(=O)(=O)O)c(/N=N/c3c(N)c(/N=N/c4ccc(S(=O)OCCOS(=O)(=O)O)cc4)c(N)c(/N=N/c4ccc5ccccc5c4S(=O)(=O)O)c3C(=O)O)ccc12.
What is the InChIKey of 3,5-diamino-2-[(5-methyl-1-sulfonaphthalen-2-yl)diazenyl]-6-[(1-sulfonaphthalen-2-yl)diazenyl]-4-[[4-(2-sulfooxyethoxysulfinyl)phenyl]diazenyl]benzoic acid?
The InChIKey is XAUTZAZRDRCKLG-VDRMJBJXSA-N. The full InChI is InChI=1S/C36H30N8O14S4/c1-19-5-4-8-25-23(19)14-16-27(35(25)61(51,52)53)41-43-32-28(36(45)46)31(42-40-26-15-9-20-6-2-3-7-24(20)34(26)60(48,49)50)29(37)33(30(32)38)44-39-21-10-12-22(13-11-21)59(47)57-17-18-58-62(54,55)56/h2-16H,17-18,37-38H2,1H3,(H,45,46)(H,48,49,50)(H,51,52,53)(H,54,55,56)/b42-40+,43-41+,44-39+.
What are the key properties of 3,5-diamino-2-[(5-methyl-1-sulfonaphthalen-2-yl)diazenyl]-6-[(1-sulfonaphthalen-2-yl)diazenyl]-4-[[4-(2-sulfooxyethoxysulfinyl)phenyl]diazenyl]benzoic acid?
3,5-diamino-2-[(5-methyl-1-sulfonaphthalen-2-yl)diazenyl]-6-[(1-sulfonaphthalen-2-yl)diazenyl]-4-[[4-(2-sulfooxyethoxysulfinyl)phenyl]diazenyl]benzoic acid has a molecular weight of 926.95 g/mol, XLogP of 7.76, 15 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-2-[(5-methyl-1-sulfonaphthalen-2-yl)diazenyl]-6-[(1-sulfonaphthalen-2-yl)diazenyl]-4-[[4-(2-sulfooxyethoxysulfinyl)phenyl]diazenyl]benzoic acid is sourced from PubChem (CID 54459791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).