5-[[4-[[4-[[4-[(3-carboxyphenyl)diazenyl]phenyl]methyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]methyl]phenyl]diazenyl]benzene-1,3-dicarboxylic acid

C36H30N8O7 — CID 158487848

IUPAC5-[[4-[[4-[[4-[(3-carboxyphenyl)diazenyl]phenyl]methyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]methyl]phenyl]diazenyl]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cccc(/N=N/c2ccc(Cc3nc(Cc4ccc(/N=N/c5cc(C(=O)O)cc(C(=O)O)c5)cc4)nc(N4CCOCC4)n3)cc2)c1
InChIInChI=1S/C36H30N8O7/c45-33(46)24-2-1-3-29(19-24)42-40-27-8-4-22(5-9-27)16-31-37-32(39-36(38-31)44-12-14-51-15-13-44)17-23-6-10-28(11-7-23)41-43-30-20-25(34(47)48)18-26(21-30)35(49)50/h1-11,18-21H,12-17H2,(H,45,46)(H,47,48)(H,49,50)/b42-40+,43-41+
InChIKeyGXZMKGRKBAAWRV-IZRQRQPJSA-N
MW686.69 g/mol
LogP6.82
Rot. Bonds12

About 5-[[4-[[4-[[4-[(3-carboxyphenyl)diazenyl]phenyl]methyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]methyl]phenyl]diazenyl]benzene-1,3-dicarboxylic acid

5-[[4-[[4-[[4-[(3-carboxyphenyl)diazenyl]phenyl]methyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]methyl]phenyl]diazenyl]benzene-1,3-dicarboxylic acid (PubChem CID 158487848) has the molecular formula C36H30N8O7 and a molecular weight of 686.69 g/mol. Its IUPAC name is 5-[[4-[[4-[[4-[(3-carboxyphenyl)diazenyl]phenyl]methyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]methyl]phenyl]diazenyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[[4-[[4-[[4-[(3-carboxyphenyl)diazenyl]phenyl]methyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]methyl]phenyl]diazenyl]benzene-1,3-dicarboxylic acid
PubChem CID158487848
Molecular FormulaC36H30N8O7
Molecular Weight686.69 g/mol
Exact Mass686.22
IUPAC Name5-[[4-[[4-[[4-[(3-carboxyphenyl)diazenyl]phenyl]methyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]methyl]phenyl]diazenyl]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cccc(/N=N/c2ccc(Cc3nc(Cc4ccc(/N=N/c5cc(C(=O)O)cc(C(=O)O)c5)cc4)nc(N4CCOCC4)n3)cc2)c1
InChIInChI=1S/C36H30N8O7/c45-33(46)24-2-1-3-29(19-24)42-40-27-8-4-22(5-9-27)16-31-37-32(39-36(38-31)44-12-14-51-15-13-44)17-23-6-10-28(11-7-23)41-43-30-20-25(34(47)48)18-26(21-30)35(49)50/h1-11,18-21H,12-17H2,(H,45,46)(H,47,48)(H,49,50)/b42-40+,43-41+
InChIKeyGXZMKGRKBAAWRV-IZRQRQPJSA-N
XLogP6.82
TPSA212.48 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500686.69
LogP ≤ 56.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 5-[[4-[[4-[[4-[(3-carboxyphenyl)diazenyl]phenyl]methyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]methyl]phenyl]diazenyl]benzene-1,3-dicarboxylic acid with MolForge

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Related Compounds

4-(4-benzyl-6-phenyl-1,3,5-triazin-2-yl)morpholine
CID 46854232
3-phenyldiazenylbenzoic acid
CID 555783
4-(4-benzyl-6-piperazin-1-yl-1,3,5-triazin-2-yl)morpholine
CID 161423330
4-[4-[(2-methylquinolin-6-yl)methyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]morpholine
CID 161001109
3-[(4-aminophenyl)methyldiazenyl]benzoic acid
CID 91202779
2-[4-(benzylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-1-phenylethanone
CID 4567260
1-(6-benzyl-4-morpholin-4-ylquinazolin-2-yl)pyrazole-4-carboxylic acid
CID 66747350
3-(aminodiazenyl)benzoic acid
CID 147903566
5-[[4-(methylamino)phenyl]diazenyl]benzene-1,3-dicarboxylic acid
CID 21351282
(3-methylphenyl)-[4-[(4-morpholin-4-ylphenyl)diazenyl]phenyl]diazene
CID 88875102
1-[2-[(3-methylphenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
CID 7338939
3-[(morpholin-4-ylamino)methyl]benzoic acid
CID 103261048

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[4-[[4-[(3-carboxyphenyl)diazenyl]phenyl]methyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]methyl]phenyl]diazenyl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[[4-[[4-[[4-[(3-carboxyphenyl)diazenyl]phenyl]methyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]methyl]phenyl]diazenyl]benzene-1,3-dicarboxylic acid (CID 158487848) is 5-[[4-[[4-[[4-[(3-carboxyphenyl)diazenyl]phenyl]methyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]methyl]phenyl]diazenyl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[[4-[[4-[[4-[(3-carboxyphenyl)diazenyl]phenyl]methyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]methyl]phenyl]diazenyl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[[4-[[4-[[4-[(3-carboxyphenyl)diazenyl]phenyl]methyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]methyl]phenyl]diazenyl]benzene-1,3-dicarboxylic acid is O=C(O)c1cccc(/N=N/c2ccc(Cc3nc(Cc4ccc(/N=N/c5cc(C(=O)O)cc(C(=O)O)c5)cc4)nc(N4CCOCC4)n3)cc2)c1.
What is the InChIKey of 5-[[4-[[4-[[4-[(3-carboxyphenyl)diazenyl]phenyl]methyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]methyl]phenyl]diazenyl]benzene-1,3-dicarboxylic acid?
The InChIKey is GXZMKGRKBAAWRV-IZRQRQPJSA-N. The full InChI is InChI=1S/C36H30N8O7/c45-33(46)24-2-1-3-29(19-24)42-40-27-8-4-22(5-9-27)16-31-37-32(39-36(38-31)44-12-14-51-15-13-44)17-23-6-10-28(11-7-23)41-43-30-20-25(34(47)48)18-26(21-30)35(49)50/h1-11,18-21H,12-17H2,(H,45,46)(H,47,48)(H,49,50)/b42-40+,43-41+.
What are the key properties of 5-[[4-[[4-[[4-[(3-carboxyphenyl)diazenyl]phenyl]methyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]methyl]phenyl]diazenyl]benzene-1,3-dicarboxylic acid?
5-[[4-[[4-[[4-[(3-carboxyphenyl)diazenyl]phenyl]methyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]methyl]phenyl]diazenyl]benzene-1,3-dicarboxylic acid has a molecular weight of 686.69 g/mol, XLogP of 6.82, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[[4-[[4-[(3-carboxyphenyl)diazenyl]phenyl]methyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]methyl]phenyl]diazenyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 158487848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).