3-[[3-methoxy-4-[[4-[4-phenyldiazenyl-2-(3-sulfopropoxy)anilino]-6-(1-sulfoethylamino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzenesulfonic acid

C33H34N10O11S3 — CID 89039875

IUPAC3-[[3-methoxy-4-[[4-[4-phenyldiazenyl-2-(3-sulfopropoxy)anilino]-6-(1-sulfoethylamino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzenesulfonic acid
SMILESCOc1cc(/N=N/c2cccc(S(=O)(=O)O)c2)ccc1Nc1nc(Nc2ccc(/N=N/c3ccccc3)cc2OCCCS(=O)(=O)O)nc(NC(C)S(=O)(=O)O)n1
InChIInChI=1S/C33H34N10O11S3/c1-21(56(47,48)49)34-31-37-32(35-27-14-12-24(19-29(27)53-2)43-41-23-10-6-11-26(18-23)57(50,51)52)39-33(38-31)36-28-15-13-25(42-40-22-8-4-3-5-9-22)20-30(28)54-16-7-17-55(44,45)46/h3-6,8-15,18-21H,7,16-17H2,1-2H3,(H,44,45,46)(H,47,48,49)(H,50,51,52)(H3,34,35,36,37,38,39)/b42-40+,43-41+
InChIKeyMHRZPHDKCDPIAD-IZRQRQPJSA-N
MW842.89 g/mol
LogP6.75
Rot. Bonds18

About 3-[[3-methoxy-4-[[4-[4-phenyldiazenyl-2-(3-sulfopropoxy)anilino]-6-(1-sulfoethylamino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzenesulfonic acid

3-[[3-methoxy-4-[[4-[4-phenyldiazenyl-2-(3-sulfopropoxy)anilino]-6-(1-sulfoethylamino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzenesulfonic acid (PubChem CID 89039875) has the molecular formula C33H34N10O11S3 and a molecular weight of 842.89 g/mol. Its IUPAC name is 3-[[3-methoxy-4-[[4-[4-phenyldiazenyl-2-(3-sulfopropoxy)anilino]-6-(1-sulfoethylamino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzenesulfonic acid.

Molecular Properties

Compound Name3-[[3-methoxy-4-[[4-[4-phenyldiazenyl-2-(3-sulfopropoxy)anilino]-6-(1-sulfoethylamino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzenesulfonic acid
PubChem CID89039875
Molecular FormulaC33H34N10O11S3
Molecular Weight842.89 g/mol
Exact Mass842.16
IUPAC Name3-[[3-methoxy-4-[[4-[4-phenyldiazenyl-2-(3-sulfopropoxy)anilino]-6-(1-sulfoethylamino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzenesulfonic acid
SMILESCOc1cc(/N=N/c2cccc(S(=O)(=O)O)c2)ccc1Nc1nc(Nc2ccc(/N=N/c3ccccc3)cc2OCCCS(=O)(=O)O)nc(NC(C)S(=O)(=O)O)n1
InChIInChI=1S/C33H34N10O11S3/c1-21(56(47,48)49)34-31-37-32(35-27-14-12-24(19-29(27)53-2)43-41-23-10-6-11-26(18-23)57(50,51)52)39-33(38-31)36-28-15-13-25(42-40-22-8-4-3-5-9-22)20-30(28)54-16-7-17-55(44,45)46/h3-6,8-15,18-21H,7,16-17H2,1-2H3,(H,44,45,46)(H,47,48,49)(H,50,51,52)(H3,34,35,36,37,38,39)/b42-40+,43-41+
InChIKeyMHRZPHDKCDPIAD-IZRQRQPJSA-N
XLogP6.75
TPSA305.77 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms57
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500842.89
LogP ≤ 56.75
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': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-methoxy-4-[[4-[4-phenyldiazenyl-2-(3-sulfopropoxy)anilino]-6-(1-sulfoethylamino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzenesulfonic acid?
The IUPAC name of 3-[[3-methoxy-4-[[4-[4-phenyldiazenyl-2-(3-sulfopropoxy)anilino]-6-(1-sulfoethylamino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzenesulfonic acid (CID 89039875) is 3-[[3-methoxy-4-[[4-[4-phenyldiazenyl-2-(3-sulfopropoxy)anilino]-6-(1-sulfoethylamino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzenesulfonic acid.
What is the SMILES notation for 3-[[3-methoxy-4-[[4-[4-phenyldiazenyl-2-(3-sulfopropoxy)anilino]-6-(1-sulfoethylamino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzenesulfonic acid?
The canonical SMILES for 3-[[3-methoxy-4-[[4-[4-phenyldiazenyl-2-(3-sulfopropoxy)anilino]-6-(1-sulfoethylamino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzenesulfonic acid is COc1cc(/N=N/c2cccc(S(=O)(=O)O)c2)ccc1Nc1nc(Nc2ccc(/N=N/c3ccccc3)cc2OCCCS(=O)(=O)O)nc(NC(C)S(=O)(=O)O)n1.
What is the InChIKey of 3-[[3-methoxy-4-[[4-[4-phenyldiazenyl-2-(3-sulfopropoxy)anilino]-6-(1-sulfoethylamino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzenesulfonic acid?
The InChIKey is MHRZPHDKCDPIAD-IZRQRQPJSA-N. The full InChI is InChI=1S/C33H34N10O11S3/c1-21(56(47,48)49)34-31-37-32(35-27-14-12-24(19-29(27)53-2)43-41-23-10-6-11-26(18-23)57(50,51)52)39-33(38-31)36-28-15-13-25(42-40-22-8-4-3-5-9-22)20-30(28)54-16-7-17-55(44,45)46/h3-6,8-15,18-21H,7,16-17H2,1-2H3,(H,44,45,46)(H,47,48,49)(H,50,51,52)(H3,34,35,36,37,38,39)/b42-40+,43-41+.
What are the key properties of 3-[[3-methoxy-4-[[4-[4-phenyldiazenyl-2-(3-sulfopropoxy)anilino]-6-(1-sulfoethylamino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzenesulfonic acid?
3-[[3-methoxy-4-[[4-[4-phenyldiazenyl-2-(3-sulfopropoxy)anilino]-6-(1-sulfoethylamino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzenesulfonic acid has a molecular weight of 842.89 g/mol, XLogP of 6.75, 18 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-methoxy-4-[[4-[4-phenyldiazenyl-2-(3-sulfopropoxy)anilino]-6-(1-sulfoethylamino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzenesulfonic acid is sourced from PubChem (CID 89039875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).