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

C36H30N10O10 — CID 21028876

IUPAC5-[[4-[[4-[4-[(3,5-dicarboxyphenyl)diazenyl]-2-methoxyanilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzene-1,3-dicarboxylic acid
SMILESCOc1cc(/N=N/c2cc(C(=O)O)cc(C(=O)O)c2)ccc1Nc1nc(Nc2ccc(/N=N/c3cc(C(=O)O)cc(C(=O)O)c3)cc2)nc(N2CCOCC2)n1
InChIInChI=1S/C36H30N10O10/c1-55-29-18-25(43-45-27-16-21(32(51)52)13-22(17-27)33(53)54)6-7-28(29)38-35-39-34(40-36(41-35)46-8-10-56-11-9-46)37-23-2-4-24(5-3-23)42-44-26-14-19(30(47)48)12-20(15-26)31(49)50/h2-7,12-18H,8-11H2,1H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H2,37,38,39,40,41)/b44-42+,45-43+
InChIKeyXUMJLDOTLOVTAH-NIOMPGPNSA-N
MW762.70 g/mol
LogP6.83
Rot. Bonds14

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

5-[[4-[[4-[4-[(3,5-dicarboxyphenyl)diazenyl]-2-methoxyanilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzene-1,3-dicarboxylic acid (PubChem CID 21028876) has the molecular formula C36H30N10O10 and a molecular weight of 762.70 g/mol. Its IUPAC name is 5-[[4-[[4-[4-[(3,5-dicarboxyphenyl)diazenyl]-2-methoxyanilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[[4-[[4-[4-[(3,5-dicarboxyphenyl)diazenyl]-2-methoxyanilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzene-1,3-dicarboxylic acid
PubChem CID21028876
Molecular FormulaC36H30N10O10
Molecular Weight762.70 g/mol
Exact Mass762.21
IUPAC Name5-[[4-[[4-[4-[(3,5-dicarboxyphenyl)diazenyl]-2-methoxyanilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzene-1,3-dicarboxylic acid
SMILESCOc1cc(/N=N/c2cc(C(=O)O)cc(C(=O)O)c2)ccc1Nc1nc(Nc2ccc(/N=N/c3cc(C(=O)O)cc(C(=O)O)c3)cc2)nc(N2CCOCC2)n1
InChIInChI=1S/C36H30N10O10/c1-55-29-18-25(43-45-27-16-21(32(51)52)13-22(17-27)33(53)54)6-7-28(29)38-35-39-34(40-36(41-35)46-8-10-56-11-9-46)37-23-2-4-24(5-3-23)42-44-26-14-19(30(47)48)12-20(15-26)31(49)50/h2-7,12-18H,8-11H2,1H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H2,37,38,39,40,41)/b44-42+,45-43+
InChIKeyXUMJLDOTLOVTAH-NIOMPGPNSA-N
XLogP6.83
TPSA283.07 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500762.70
LogP ≤ 56.83
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[4-[4-[(3,5-dicarboxyphenyl)diazenyl]-2-methoxyanilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[[4-[[4-[4-[(3,5-dicarboxyphenyl)diazenyl]-2-methoxyanilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzene-1,3-dicarboxylic acid (CID 21028876) is 5-[[4-[[4-[4-[(3,5-dicarboxyphenyl)diazenyl]-2-methoxyanilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[[4-[[4-[4-[(3,5-dicarboxyphenyl)diazenyl]-2-methoxyanilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[[4-[[4-[4-[(3,5-dicarboxyphenyl)diazenyl]-2-methoxyanilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzene-1,3-dicarboxylic acid is COc1cc(/N=N/c2cc(C(=O)O)cc(C(=O)O)c2)ccc1Nc1nc(Nc2ccc(/N=N/c3cc(C(=O)O)cc(C(=O)O)c3)cc2)nc(N2CCOCC2)n1.
What is the InChIKey of 5-[[4-[[4-[4-[(3,5-dicarboxyphenyl)diazenyl]-2-methoxyanilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzene-1,3-dicarboxylic acid?
The InChIKey is XUMJLDOTLOVTAH-NIOMPGPNSA-N. The full InChI is InChI=1S/C36H30N10O10/c1-55-29-18-25(43-45-27-16-21(32(51)52)13-22(17-27)33(53)54)6-7-28(29)38-35-39-34(40-36(41-35)46-8-10-56-11-9-46)37-23-2-4-24(5-3-23)42-44-26-14-19(30(47)48)12-20(15-26)31(49)50/h2-7,12-18H,8-11H2,1H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H2,37,38,39,40,41)/b44-42+,45-43+.
What are the key properties of 5-[[4-[[4-[4-[(3,5-dicarboxyphenyl)diazenyl]-2-methoxyanilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzene-1,3-dicarboxylic acid?
5-[[4-[[4-[4-[(3,5-dicarboxyphenyl)diazenyl]-2-methoxyanilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzene-1,3-dicarboxylic acid has a molecular weight of 762.70 g/mol, XLogP of 6.83, 14 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[[4-[4-[(3,5-dicarboxyphenyl)diazenyl]-2-methoxyanilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 21028876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).