6-[[4-[[4-[(4-amino-2,5-dimethylphenyl)diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-4-(4-sulfobutoxy)naphthalene-2-sulfonic acid

C40H45N7O11S3 — CID 145189836

IUPAC6-[[4-[[4-[(4-amino-2,5-dimethylphenyl)diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-4-(4-sulfobutoxy)naphthalene-2-sulfonic acid
SMILESCc1cc(/N=N/c2cc(C)c(/N=N/c3cc(C)c(/N=N/c4ccc5cc(S(=O)(=O)O)cc(OCCCCS(=O)(=O)O)c5c4)cc3OCCCS(=O)(=O)O)cc2C)c(C)cc1N
InChIInChI=1S/C40H45N7O11S3/c1-24-16-34(25(2)15-33(24)41)44-45-35-17-27(4)36(18-26(35)3)46-47-38-19-28(5)37(23-40(38)58-12-8-14-60(51,52)53)43-42-30-10-9-29-20-31(61(54,55)56)22-39(32(29)21-30)57-11-6-7-13-59(48,49)50/h9-10,15-23H,6-8,11-14,41H2,1-5H3,(H,48,49,50)(H,51,52,53)(H,54,55,56)/b43-42+,45-44+,47-46+
InChIKeyMGKOFIPUMDJIES-AFEXQQQMSA-N
MW896.04 g/mol
LogP10.16
Rot. Bonds18

About 6-[[4-[[4-[(4-amino-2,5-dimethylphenyl)diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-4-(4-sulfobutoxy)naphthalene-2-sulfonic acid

6-[[4-[[4-[(4-amino-2,5-dimethylphenyl)diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-4-(4-sulfobutoxy)naphthalene-2-sulfonic acid (PubChem CID 145189836) has the molecular formula C40H45N7O11S3 and a molecular weight of 896.04 g/mol. Its IUPAC name is 6-[[4-[[4-[(4-amino-2,5-dimethylphenyl)diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-4-(4-sulfobutoxy)naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name6-[[4-[[4-[(4-amino-2,5-dimethylphenyl)diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-4-(4-sulfobutoxy)naphthalene-2-sulfonic acid
PubChem CID145189836
Molecular FormulaC40H45N7O11S3
Molecular Weight896.04 g/mol
Exact Mass895.23
IUPAC Name6-[[4-[[4-[(4-amino-2,5-dimethylphenyl)diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-4-(4-sulfobutoxy)naphthalene-2-sulfonic acid
SMILESCc1cc(/N=N/c2cc(C)c(/N=N/c3cc(C)c(/N=N/c4ccc5cc(S(=O)(=O)O)cc(OCCCCS(=O)(=O)O)c5c4)cc3OCCCS(=O)(=O)O)cc2C)c(C)cc1N
InChIInChI=1S/C40H45N7O11S3/c1-24-16-34(25(2)15-33(24)41)44-45-35-17-27(4)36(18-26(35)3)46-47-38-19-28(5)37(23-40(38)58-12-8-14-60(51,52)53)43-42-30-10-9-29-20-31(61(54,55)56)22-39(32(29)21-30)57-11-6-7-13-59(48,49)50/h9-10,15-23H,6-8,11-14,41H2,1-5H3,(H,48,49,50)(H,51,52,53)(H,54,55,56)/b43-42+,45-44+,47-46+
InChIKeyMGKOFIPUMDJIES-AFEXQQQMSA-N
XLogP10.16
TPSA281.75 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500896.04
LogP ≤ 510.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

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 6-[[4-[[4-[(4-amino-2,5-dimethylphenyl)diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-4-(4-sulfobutoxy)naphthalene-2-sulfonic acid with MolForge

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Related Compounds

7-[[4-[[4-[[4-[(4-amino-2,5-dimethylphenyl)diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzoyl]amino]-4-(3-sulfopropoxy)naphthalene-2-sulfonic acid
CID 144937665
7-[(4-amino-2,5-dimethylphenyl)diazenyl]-3-(3-sulfopropoxy)naphthalene-1-sulfonic acid
CID 88925293
3-[7-[[4-[[4-amino-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]naphthalen-1-yl]oxypropane-1-sulfonic acid;sulfur trioxide
CID 161244887
3-[2-[(4-amino-2,5-dimethylphenyl)diazenyl]-4-chloro-5-(naphthalen-2-yldiazenyl)phenoxy]propane-1-sulfonic acid
CID 175983219
3-[2-[(4-amino-2,5-dimethylphenyl)diazenyl]-4-methyl-5-phenyldiazenylphenoxy]propane-1-sulfonic acid;sulfur trioxide
CID 160788387
6-[[4-[[4-[[4-[[4-[(5,7-disulfonaphthalen-2-yl)diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]carbamoylamino]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]naphthalene-1,3-disulfonic acid
CID 134334872
7-[[4-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-(3-sulfopropoxy)naphthalene-2-sulfonic acid
CID 137493180
4-[[4-amino-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzene-1,3-disulfonic acid
CID 87945681
7-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]-4-(3-sulfopropoxy)naphthalene-2-sulfonic acid
CID 137492471
3-(2-amino-4-methyl-5-phenyldiazenylphenoxy)propane-1-sulfonic acid
CID 58203236
CID 58331004
CID 58331004
7-anilino-3-[[4-[[2,5-dimethoxy-4-[[6-sulfo-8-(4-sulfobutoxy)naphthalen-2-yl]diazenyl]phenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 137200908

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[[4-[(4-amino-2,5-dimethylphenyl)diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-4-(4-sulfobutoxy)naphthalene-2-sulfonic acid?
The IUPAC name of 6-[[4-[[4-[(4-amino-2,5-dimethylphenyl)diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-4-(4-sulfobutoxy)naphthalene-2-sulfonic acid (CID 145189836) is 6-[[4-[[4-[(4-amino-2,5-dimethylphenyl)diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-4-(4-sulfobutoxy)naphthalene-2-sulfonic acid.
What is the SMILES notation for 6-[[4-[[4-[(4-amino-2,5-dimethylphenyl)diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-4-(4-sulfobutoxy)naphthalene-2-sulfonic acid?
The canonical SMILES for 6-[[4-[[4-[(4-amino-2,5-dimethylphenyl)diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-4-(4-sulfobutoxy)naphthalene-2-sulfonic acid is Cc1cc(/N=N/c2cc(C)c(/N=N/c3cc(C)c(/N=N/c4ccc5cc(S(=O)(=O)O)cc(OCCCCS(=O)(=O)O)c5c4)cc3OCCCS(=O)(=O)O)cc2C)c(C)cc1N.
What is the InChIKey of 6-[[4-[[4-[(4-amino-2,5-dimethylphenyl)diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-4-(4-sulfobutoxy)naphthalene-2-sulfonic acid?
The InChIKey is MGKOFIPUMDJIES-AFEXQQQMSA-N. The full InChI is InChI=1S/C40H45N7O11S3/c1-24-16-34(25(2)15-33(24)41)44-45-35-17-27(4)36(18-26(35)3)46-47-38-19-28(5)37(23-40(38)58-12-8-14-60(51,52)53)43-42-30-10-9-29-20-31(61(54,55)56)22-39(32(29)21-30)57-11-6-7-13-59(48,49)50/h9-10,15-23H,6-8,11-14,41H2,1-5H3,(H,48,49,50)(H,51,52,53)(H,54,55,56)/b43-42+,45-44+,47-46+.
What are the key properties of 6-[[4-[[4-[(4-amino-2,5-dimethylphenyl)diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-4-(4-sulfobutoxy)naphthalene-2-sulfonic acid?
6-[[4-[[4-[(4-amino-2,5-dimethylphenyl)diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-4-(4-sulfobutoxy)naphthalene-2-sulfonic acid has a molecular weight of 896.04 g/mol, XLogP of 10.16, 18 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[[4-[(4-amino-2,5-dimethylphenyl)diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-4-(4-sulfobutoxy)naphthalene-2-sulfonic acid is sourced from PubChem (CID 145189836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).