5-acetamido-3-[[4-[[4-(1,5-dihydroxypentan-3-ylsulfonyl)phenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid

C31H33N5O9S2 — CID 137294104

IUPAC5-acetamido-3-[[4-[[4-(1,5-dihydroxypentan-3-ylsulfonyl)phenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
SMILESCC(=O)Nc1cccc2cc(S(=O)(=O)O)c(/N=N/c3cc(C)c(/N=N/c4ccc(S(=O)(=O)C(CCO)CCO)cc4)cc3C)c(O)c12
InChIInChI=1S/C31H33N5O9S2/c1-18-16-27(35-36-30-28(47(43,44)45)17-21-5-4-6-25(32-20(3)39)29(21)31(30)40)19(2)15-26(18)34-33-22-7-9-23(10-8-22)46(41,42)24(11-13-37)12-14-38/h4-10,15-17,24,37-38,40H,11-14H2,1-3H3,(H,32,39)(H,43,44,45)/b34-33+,36-35+
InChIKeyZFLHGWMZQCUZGH-WXBFSDFVSA-N
MW683.77 g/mol
LogP6.11
Rot. Bonds12

About 5-acetamido-3-[[4-[[4-(1,5-dihydroxypentan-3-ylsulfonyl)phenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid

5-acetamido-3-[[4-[[4-(1,5-dihydroxypentan-3-ylsulfonyl)phenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid (PubChem CID 137294104) has the molecular formula C31H33N5O9S2 and a molecular weight of 683.77 g/mol. Its IUPAC name is 5-acetamido-3-[[4-[[4-(1,5-dihydroxypentan-3-ylsulfonyl)phenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid.

Molecular Properties

Compound Name5-acetamido-3-[[4-[[4-(1,5-dihydroxypentan-3-ylsulfonyl)phenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
PubChem CID137294104
Molecular FormulaC31H33N5O9S2
Molecular Weight683.77 g/mol
Exact Mass683.17
IUPAC Name5-acetamido-3-[[4-[[4-(1,5-dihydroxypentan-3-ylsulfonyl)phenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
SMILESCC(=O)Nc1cccc2cc(S(=O)(=O)O)c(/N=N/c3cc(C)c(/N=N/c4ccc(S(=O)(=O)C(CCO)CCO)cc4)cc3C)c(O)c12
InChIInChI=1S/C31H33N5O9S2/c1-18-16-27(35-36-30-28(47(43,44)45)17-21-5-4-6-25(32-20(3)39)29(21)31(30)40)19(2)15-26(18)34-33-22-7-9-23(10-8-22)46(41,42)24(11-13-37)12-14-38/h4-10,15-17,24,37-38,40H,11-14H2,1-3H3,(H,32,39)(H,43,44,45)/b34-33+,36-35+
InChIKeyZFLHGWMZQCUZGH-WXBFSDFVSA-N
XLogP6.11
TPSA227.74 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500683.77
LogP ≤ 56.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

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

5-acetamido-3-[[2,5-dimethyl-4-(methyldiazenyl)phenyl]diazenyl]-4-hydroxy-7-methylnaphthalene-2-sulfonic acid
CID 158289425
5-acetamido-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 136804162
3-[[2,5-dimethyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-7-formamido-4-hydroxynaphthalene-2-sulfonic acid
CID 136603061
3-[[2,5-dimethyl-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-4-hydroxy-7-[(5-hydroxy-7-sulfonaphthalen-2-yl)carbamoylamino]naphthalene-2-sulfonic acid
CID 136917498
5-acetamido-3-[(2-benzoylphenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 136804152
CID 170843193
CID 170843193
sodium 3-[(4-acetamidophenyl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid
CID 135421961
5-acetamido-4-hydroxy-3-[[6-(2-sulfooxyethylsulfonyl)naphthalen-2-yl]diazenyl]naphthalene-2,7-disulfonic acid
CID 165367110
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
5-acetamido-3-[(4-acetamidophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonate
CID 5181158
5-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 137095405
CID 137221161
CID 137221161

Frequently Asked Questions

What is the IUPAC name of 5-acetamido-3-[[4-[[4-(1,5-dihydroxypentan-3-ylsulfonyl)phenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid?
The IUPAC name of 5-acetamido-3-[[4-[[4-(1,5-dihydroxypentan-3-ylsulfonyl)phenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid (CID 137294104) is 5-acetamido-3-[[4-[[4-(1,5-dihydroxypentan-3-ylsulfonyl)phenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid.
What is the SMILES notation for 5-acetamido-3-[[4-[[4-(1,5-dihydroxypentan-3-ylsulfonyl)phenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid?
The canonical SMILES for 5-acetamido-3-[[4-[[4-(1,5-dihydroxypentan-3-ylsulfonyl)phenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid is CC(=O)Nc1cccc2cc(S(=O)(=O)O)c(/N=N/c3cc(C)c(/N=N/c4ccc(S(=O)(=O)C(CCO)CCO)cc4)cc3C)c(O)c12.
What is the InChIKey of 5-acetamido-3-[[4-[[4-(1,5-dihydroxypentan-3-ylsulfonyl)phenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid?
The InChIKey is ZFLHGWMZQCUZGH-WXBFSDFVSA-N. The full InChI is InChI=1S/C31H33N5O9S2/c1-18-16-27(35-36-30-28(47(43,44)45)17-21-5-4-6-25(32-20(3)39)29(21)31(30)40)19(2)15-26(18)34-33-22-7-9-23(10-8-22)46(41,42)24(11-13-37)12-14-38/h4-10,15-17,24,37-38,40H,11-14H2,1-3H3,(H,32,39)(H,43,44,45)/b34-33+,36-35+.
What are the key properties of 5-acetamido-3-[[4-[[4-(1,5-dihydroxypentan-3-ylsulfonyl)phenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid?
5-acetamido-3-[[4-[[4-(1,5-dihydroxypentan-3-ylsulfonyl)phenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid has a molecular weight of 683.77 g/mol, XLogP of 6.11, 12 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetamido-3-[[4-[[4-(1,5-dihydroxypentan-3-ylsulfonyl)phenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid is sourced from PubChem (CID 137294104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).