5-[[4-[[4-[4-[[3,5-bis(hydroperoxymethyl)phenyl]diazenyl]-2-methoxyanilino]-6-(2-piperazin-1-ylethylamino)-1,3,5-triazin-2-yl]amino]-3-methoxyphenyl]diazenyl]benzene-1,3-dicarboxylic acid

C39H42N12O10 — CID 20685802

IUPAC5-[[4-[[4-[4-[[3,5-bis(hydroperoxymethyl)phenyl]diazenyl]-2-methoxyanilino]-6-(2-piperazin-1-ylethylamino)-1,3,5-triazin-2-yl]amino]-3-methoxyphenyl]diazenyl]benzene-1,3-dicarboxylic acid
SMILESCOc1cc(/N=N/c2cc(COO)cc(COO)c2)ccc1Nc1nc(NCCN2CCNCC2)nc(Nc2ccc(/N=N/c3cc(C(=O)O)cc(C(=O)O)c3)cc2OC)n1
InChIInChI=1S/C39H42N12O10/c1-58-33-19-27(47-49-29-14-23(21-60-56)13-24(15-29)22-61-57)3-5-31(33)42-38-44-37(41-9-12-51-10-7-40-8-11-51)45-39(46-38)43-32-6-4-28(20-34(32)59-2)48-50-30-17-25(35(52)53)16-26(18-30)36(54)55/h3-6,13-20,40,56-57H,7-12,21-22H2,1-2H3,(H,52,53)(H,54,55)(H3,41,42,43,44,45,46)/b49-47+,50-48+
InChIKeyZTSGCYYBXJLGNX-RYZURTRPSA-N
MW838.84 g/mol
LogP6.90
Rot. Bonds20

About 5-[[4-[[4-[4-[[3,5-bis(hydroperoxymethyl)phenyl]diazenyl]-2-methoxyanilino]-6-(2-piperazin-1-ylethylamino)-1,3,5-triazin-2-yl]amino]-3-methoxyphenyl]diazenyl]benzene-1,3-dicarboxylic acid

5-[[4-[[4-[4-[[3,5-bis(hydroperoxymethyl)phenyl]diazenyl]-2-methoxyanilino]-6-(2-piperazin-1-ylethylamino)-1,3,5-triazin-2-yl]amino]-3-methoxyphenyl]diazenyl]benzene-1,3-dicarboxylic acid (PubChem CID 20685802) has the molecular formula C39H42N12O10 and a molecular weight of 838.84 g/mol. Its IUPAC name is 5-[[4-[[4-[4-[[3,5-bis(hydroperoxymethyl)phenyl]diazenyl]-2-methoxyanilino]-6-(2-piperazin-1-ylethylamino)-1,3,5-triazin-2-yl]amino]-3-methoxyphenyl]diazenyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[[4-[[4-[4-[[3,5-bis(hydroperoxymethyl)phenyl]diazenyl]-2-methoxyanilino]-6-(2-piperazin-1-ylethylamino)-1,3,5-triazin-2-yl]amino]-3-methoxyphenyl]diazenyl]benzene-1,3-dicarboxylic acid
PubChem CID20685802
Molecular FormulaC39H42N12O10
Molecular Weight838.84 g/mol
Exact Mass838.31
IUPAC Name5-[[4-[[4-[4-[[3,5-bis(hydroperoxymethyl)phenyl]diazenyl]-2-methoxyanilino]-6-(2-piperazin-1-ylethylamino)-1,3,5-triazin-2-yl]amino]-3-methoxyphenyl]diazenyl]benzene-1,3-dicarboxylic acid
SMILESCOc1cc(/N=N/c2cc(COO)cc(COO)c2)ccc1Nc1nc(NCCN2CCNCC2)nc(Nc2ccc(/N=N/c3cc(C(=O)O)cc(C(=O)O)c3)cc2OC)n1
InChIInChI=1S/C39H42N12O10/c1-58-33-19-27(47-49-29-14-23(21-60-56)13-24(15-29)22-61-57)3-5-31(33)42-38-44-37(41-9-12-51-10-7-40-8-11-51)45-39(46-38)43-32-6-4-28(20-34(32)59-2)48-50-30-17-25(35(52)53)16-26(18-30)36(54)55/h3-6,13-20,40,56-57H,7-12,21-22H2,1-2H3,(H,52,53)(H,54,55)(H3,41,42,43,44,45,46)/b49-47+,50-48+
InChIKeyZTSGCYYBXJLGNX-RYZURTRPSA-N
XLogP6.90
TPSA291.45 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds20
Heavy Atoms61
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500838.84
LogP ≤ 56.90
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[4-[4-[[3,5-bis(hydroperoxymethyl)phenyl]diazenyl]-2-methoxyanilino]-6-(2-piperazin-1-ylethylamino)-1,3,5-triazin-2-yl]amino]-3-methoxyphenyl]diazenyl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[[4-[[4-[4-[[3,5-bis(hydroperoxymethyl)phenyl]diazenyl]-2-methoxyanilino]-6-(2-piperazin-1-ylethylamino)-1,3,5-triazin-2-yl]amino]-3-methoxyphenyl]diazenyl]benzene-1,3-dicarboxylic acid (CID 20685802) is 5-[[4-[[4-[4-[[3,5-bis(hydroperoxymethyl)phenyl]diazenyl]-2-methoxyanilino]-6-(2-piperazin-1-ylethylamino)-1,3,5-triazin-2-yl]amino]-3-methoxyphenyl]diazenyl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[[4-[[4-[4-[[3,5-bis(hydroperoxymethyl)phenyl]diazenyl]-2-methoxyanilino]-6-(2-piperazin-1-ylethylamino)-1,3,5-triazin-2-yl]amino]-3-methoxyphenyl]diazenyl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[[4-[[4-[4-[[3,5-bis(hydroperoxymethyl)phenyl]diazenyl]-2-methoxyanilino]-6-(2-piperazin-1-ylethylamino)-1,3,5-triazin-2-yl]amino]-3-methoxyphenyl]diazenyl]benzene-1,3-dicarboxylic acid is COc1cc(/N=N/c2cc(COO)cc(COO)c2)ccc1Nc1nc(NCCN2CCNCC2)nc(Nc2ccc(/N=N/c3cc(C(=O)O)cc(C(=O)O)c3)cc2OC)n1.
What is the InChIKey of 5-[[4-[[4-[4-[[3,5-bis(hydroperoxymethyl)phenyl]diazenyl]-2-methoxyanilino]-6-(2-piperazin-1-ylethylamino)-1,3,5-triazin-2-yl]amino]-3-methoxyphenyl]diazenyl]benzene-1,3-dicarboxylic acid?
The InChIKey is ZTSGCYYBXJLGNX-RYZURTRPSA-N. The full InChI is InChI=1S/C39H42N12O10/c1-58-33-19-27(47-49-29-14-23(21-60-56)13-24(15-29)22-61-57)3-5-31(33)42-38-44-37(41-9-12-51-10-7-40-8-11-51)45-39(46-38)43-32-6-4-28(20-34(32)59-2)48-50-30-17-25(35(52)53)16-26(18-30)36(54)55/h3-6,13-20,40,56-57H,7-12,21-22H2,1-2H3,(H,52,53)(H,54,55)(H3,41,42,43,44,45,46)/b49-47+,50-48+.
What are the key properties of 5-[[4-[[4-[4-[[3,5-bis(hydroperoxymethyl)phenyl]diazenyl]-2-methoxyanilino]-6-(2-piperazin-1-ylethylamino)-1,3,5-triazin-2-yl]amino]-3-methoxyphenyl]diazenyl]benzene-1,3-dicarboxylic acid?
5-[[4-[[4-[4-[[3,5-bis(hydroperoxymethyl)phenyl]diazenyl]-2-methoxyanilino]-6-(2-piperazin-1-ylethylamino)-1,3,5-triazin-2-yl]amino]-3-methoxyphenyl]diazenyl]benzene-1,3-dicarboxylic acid has a molecular weight of 838.84 g/mol, XLogP of 6.90, 20 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[[4-[4-[[3,5-bis(hydroperoxymethyl)phenyl]diazenyl]-2-methoxyanilino]-6-(2-piperazin-1-ylethylamino)-1,3,5-triazin-2-yl]amino]-3-methoxyphenyl]diazenyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 20685802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).