5-[[4-[2-[4-[4-[5-acetamido-4-[(4,8-disulfonaphthalen-2-yl)diazenyl]-2-methoxyanilino]-6-chloro-1,3,5-triazin-2-yl]piperazin-1-yl]ethylamino]-6-chloro-1,3,5-triazin-2-yl]amino]-3-[2-(2,4-disulfophenyl)hydrazinyl]-4-hydroxynaphthalene-2,7-disulfonic acid

C47H44Cl2N16O21S6 — CID 89357619

IUPAC5-[[4-[2-[4-[4-[5-acetamido-4-[(4,8-disulfonaphthalen-2-yl)diazenyl]-2-methoxyanilino]-6-chloro-1,3,5-triazin-2-yl]piperazin-1-yl]ethylamino]-6-chloro-1,3,5-triazin-2-yl]amino]-3-[2-(2,4-disulfophenyl)hydrazinyl]-4-hydroxynaphthalene-2,7-disulfonic acid
SMILESCOc1cc(/N=N/c2cc(S(=O)(=O)O)c3cccc(S(=O)(=O)O)c3c2)c(NC(C)=O)cc1Nc1nc(Cl)nc(N2CCN(CCNc3nc(Cl)nc(Nc4cc(S(=O)(=O)O)cc5cc(S(=O)(=O)O)c(NNc6ccc(S(=O)(=O)O)cc6S(=O)(=O)O)c(O)c45)n3)CC2)n1
InChIInChI=1S/C47H44Cl2N16O21S6/c1-22(66)51-30-20-32(34(86-2)21-31(30)62-60-24-16-28-27(36(17-24)90(77,78)79)4-3-5-35(28)89(74,75)76)52-46-56-43(49)57-47(59-46)65-12-10-64(11-13-65)9-8-50-44-54-42(48)55-45(58-44)53-33-18-26(88(71,72)73)14-23-15-38(92(83,84)85)40(41(67)39(23)33)63-61-29-7-6-25(87(68,69)70)19-37(29)91(80,81)82/h3-7,14-21,61,63,67H,8-13H2,1-2H3,(H,51,66)(H,68,69,70)(H,71,72,73)(H,74,75,76)(H,77,78,79)(H,80,81,82)(H,83,84,85)(H,52,56,57,59)(H2,50,53,54,55,58)/b62-60+
InChIKeySRIOACUPJSAZIZ-MNXNTFSUSA-N
MW1432.27 g/mol
LogP5.40
Rot. Bonds22

About 5-[[4-[2-[4-[4-[5-acetamido-4-[(4,8-disulfonaphthalen-2-yl)diazenyl]-2-methoxyanilino]-6-chloro-1,3,5-triazin-2-yl]piperazin-1-yl]ethylamino]-6-chloro-1,3,5-triazin-2-yl]amino]-3-[2-(2,4-disulfophenyl)hydrazinyl]-4-hydroxynaphthalene-2,7-disulfonic acid

5-[[4-[2-[4-[4-[5-acetamido-4-[(4,8-disulfonaphthalen-2-yl)diazenyl]-2-methoxyanilino]-6-chloro-1,3,5-triazin-2-yl]piperazin-1-yl]ethylamino]-6-chloro-1,3,5-triazin-2-yl]amino]-3-[2-(2,4-disulfophenyl)hydrazinyl]-4-hydroxynaphthalene-2,7-disulfonic acid (PubChem CID 89357619) has the molecular formula C47H44Cl2N16O21S6 and a molecular weight of 1432.27 g/mol. Its IUPAC name is 5-[[4-[2-[4-[4-[5-acetamido-4-[(4,8-disulfonaphthalen-2-yl)diazenyl]-2-methoxyanilino]-6-chloro-1,3,5-triazin-2-yl]piperazin-1-yl]ethylamino]-6-chloro-1,3,5-triazin-2-yl]amino]-3-[2-(2,4-disulfophenyl)hydrazinyl]-4-hydroxynaphthalene-2,7-disulfonic acid.

Molecular Properties

Compound Name5-[[4-[2-[4-[4-[5-acetamido-4-[(4,8-disulfonaphthalen-2-yl)diazenyl]-2-methoxyanilino]-6-chloro-1,3,5-triazin-2-yl]piperazin-1-yl]ethylamino]-6-chloro-1,3,5-triazin-2-yl]amino]-3-[2-(2,4-disulfophenyl)hydrazinyl]-4-hydroxynaphthalene-2,7-disulfonic acid
PubChem CID89357619
Molecular FormulaC47H44Cl2N16O21S6
Molecular Weight1432.27 g/mol
Exact Mass1430.06
IUPAC Name5-[[4-[2-[4-[4-[5-acetamido-4-[(4,8-disulfonaphthalen-2-yl)diazenyl]-2-methoxyanilino]-6-chloro-1,3,5-triazin-2-yl]piperazin-1-yl]ethylamino]-6-chloro-1,3,5-triazin-2-yl]amino]-3-[2-(2,4-disulfophenyl)hydrazinyl]-4-hydroxynaphthalene-2,7-disulfonic acid
SMILESCOc1cc(/N=N/c2cc(S(=O)(=O)O)c3cccc(S(=O)(=O)O)c3c2)c(NC(C)=O)cc1Nc1nc(Cl)nc(N2CCN(CCNc3nc(Cl)nc(Nc4cc(S(=O)(=O)O)cc5cc(S(=O)(=O)O)c(NNc6ccc(S(=O)(=O)O)cc6S(=O)(=O)O)c(O)c45)n3)CC2)n1
InChIInChI=1S/C47H44Cl2N16O21S6/c1-22(66)51-30-20-32(34(86-2)21-31(30)62-60-24-16-28-27(36(17-24)90(77,78)79)4-3-5-35(28)89(74,75)76)52-46-56-43(49)57-47(59-46)65-12-10-64(11-13-65)9-8-50-44-54-42(48)55-45(58-44)53-33-18-26(88(71,72)73)14-23-15-38(92(83,84)85)40(41(67)39(23)33)63-61-29-7-6-25(87(68,69)70)19-37(29)91(80,81)82/h3-7,14-21,61,63,67H,8-13H2,1-2H3,(H,51,66)(H,68,69,70)(H,71,72,73)(H,74,75,76)(H,77,78,79)(H,80,81,82)(H,83,84,85)(H,52,56,57,59)(H2,50,53,54,55,58)/b62-60+
InChIKeySRIOACUPJSAZIZ-MNXNTFSUSA-N
XLogP5.40
TPSA553.47 Ų
H-Bond Donors13
H-Bond Acceptors30
Rotatable Bonds22
Heavy Atoms92
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001432.27
LogP ≤ 55.40
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 5-[[4-[2-[4-[4-[5-acetamido-4-[(4,8-disulfonaphthalen-2-yl)diazenyl]-2-methoxyanilino]-6-chloro-1,3,5-triazin-2-yl]piperazin-1-yl]ethylamino]-6-chloro-1,3,5-triazin-2-yl]amino]-3-[2-(2,4-disulfophenyl)hydrazinyl]-4-hydroxynaphthalene-2,7-disulfonic acid with MolForge

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Related Compounds

4-[[4-[4-[2-[[4-[5-acetamido-2-methoxy-4-[2-[5-sulfo-1-(trioxidanylsulfanyl)naphthalen-2-yl]hydrazinyl]anilino]-6-chloro-1,3,5-triazin-2-yl]amino]ethyl]piperazin-1-yl]-6-chloro-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[(2-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
CID 20764551
3-[[2-acetamido-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-methoxyphenyl]diazenyl]naphthalene-1,5-disulfonic acid
CID 20764537
3-[[4-[[4-chloro-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid
CID 23520347
3-[[2-acetamido-4-[[4-chloro-6-(2,5-disulfoanilino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1,5-disulfonic acid
CID 132582656
5-[2-[4-chloro-6-[4-(2-sulfoethylsulfonyl)anilino]-1,3,5-triazin-2-yl]hydrazinyl]-3-[(4,8-disulfonaphthalen-2-yl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 136669457
2-[[1-amino-7-[[5-[[4-chloro-6-[2-[4-[4-chloro-6-[[5-hydroxy-6-[[5-sulfo-1-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalen-2-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]ethylamino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzene-1,4-disulfonic acid
CID 91032031
4-[[4-chloro-6-[4-[2-[[4-chloro-6-(4,5-dimethyl-2-sulfoanilino)-1,3,5-triazin-2-yl]amino]ethyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-6-methylbenzene-1,3-disulfonic acid
CID 21343186
7-[[4-[[4-[(4-chloro-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-5-sulfonaphthalen-1-yl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,6-disulfonic acid
CID 88871971
4-[[6-[[4-[2-[4-[4-[3-[2-[8-amino-1-hydroxy-3-sulfo-7-[[5-sulfo-1-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-6-(trioxidanylsulfanyl)naphthalen-2-yl]hydrazinyl]-4-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]-1-oxidopiperazin-1-ium-1-yl]ethylamino]-6-chloro-1,3,5-triazin-2-yl]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]benzene-1,3-disulfonic acid
CID 89291094
2-[[4-chloro-6-[[7-[(1,5-disulfonaphthalen-2-yl)diazenyl]-8-hydroxy-3,6-disulfonaphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]-6-[(5-ethenylsulfonyl-2-methoxyphenyl)diazenyl]-5-hydroxynaphthalene-1,7-disulfonic acid
CID 165365942
3-[[4-[[4-chloro-6-[N-(sulfomethyl)anilino]-1,3,5-triazin-2-yl]amino]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid
CID 11970429
octasodium;7-[[4-[[4-chloro-6-[4-[(E)-2-[4-[[4-chloro-6-[2-methoxy-5-methyl-4-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-1,3,5-triazin-2-yl]amino]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,3,5-trisulfonic acid
CID 119057967

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-[4-[4-[5-acetamido-4-[(4,8-disulfonaphthalen-2-yl)diazenyl]-2-methoxyanilino]-6-chloro-1,3,5-triazin-2-yl]piperazin-1-yl]ethylamino]-6-chloro-1,3,5-triazin-2-yl]amino]-3-[2-(2,4-disulfophenyl)hydrazinyl]-4-hydroxynaphthalene-2,7-disulfonic acid?
The IUPAC name of 5-[[4-[2-[4-[4-[5-acetamido-4-[(4,8-disulfonaphthalen-2-yl)diazenyl]-2-methoxyanilino]-6-chloro-1,3,5-triazin-2-yl]piperazin-1-yl]ethylamino]-6-chloro-1,3,5-triazin-2-yl]amino]-3-[2-(2,4-disulfophenyl)hydrazinyl]-4-hydroxynaphthalene-2,7-disulfonic acid (CID 89357619) is 5-[[4-[2-[4-[4-[5-acetamido-4-[(4,8-disulfonaphthalen-2-yl)diazenyl]-2-methoxyanilino]-6-chloro-1,3,5-triazin-2-yl]piperazin-1-yl]ethylamino]-6-chloro-1,3,5-triazin-2-yl]amino]-3-[2-(2,4-disulfophenyl)hydrazinyl]-4-hydroxynaphthalene-2,7-disulfonic acid.
What is the SMILES notation for 5-[[4-[2-[4-[4-[5-acetamido-4-[(4,8-disulfonaphthalen-2-yl)diazenyl]-2-methoxyanilino]-6-chloro-1,3,5-triazin-2-yl]piperazin-1-yl]ethylamino]-6-chloro-1,3,5-triazin-2-yl]amino]-3-[2-(2,4-disulfophenyl)hydrazinyl]-4-hydroxynaphthalene-2,7-disulfonic acid?
The canonical SMILES for 5-[[4-[2-[4-[4-[5-acetamido-4-[(4,8-disulfonaphthalen-2-yl)diazenyl]-2-methoxyanilino]-6-chloro-1,3,5-triazin-2-yl]piperazin-1-yl]ethylamino]-6-chloro-1,3,5-triazin-2-yl]amino]-3-[2-(2,4-disulfophenyl)hydrazinyl]-4-hydroxynaphthalene-2,7-disulfonic acid is COc1cc(/N=N/c2cc(S(=O)(=O)O)c3cccc(S(=O)(=O)O)c3c2)c(NC(C)=O)cc1Nc1nc(Cl)nc(N2CCN(CCNc3nc(Cl)nc(Nc4cc(S(=O)(=O)O)cc5cc(S(=O)(=O)O)c(NNc6ccc(S(=O)(=O)O)cc6S(=O)(=O)O)c(O)c45)n3)CC2)n1.
What is the InChIKey of 5-[[4-[2-[4-[4-[5-acetamido-4-[(4,8-disulfonaphthalen-2-yl)diazenyl]-2-methoxyanilino]-6-chloro-1,3,5-triazin-2-yl]piperazin-1-yl]ethylamino]-6-chloro-1,3,5-triazin-2-yl]amino]-3-[2-(2,4-disulfophenyl)hydrazinyl]-4-hydroxynaphthalene-2,7-disulfonic acid?
The InChIKey is SRIOACUPJSAZIZ-MNXNTFSUSA-N. The full InChI is InChI=1S/C47H44Cl2N16O21S6/c1-22(66)51-30-20-32(34(86-2)21-31(30)62-60-24-16-28-27(36(17-24)90(77,78)79)4-3-5-35(28)89(74,75)76)52-46-56-43(49)57-47(59-46)65-12-10-64(11-13-65)9-8-50-44-54-42(48)55-45(58-44)53-33-18-26(88(71,72)73)14-23-15-38(92(83,84)85)40(41(67)39(23)33)63-61-29-7-6-25(87(68,69)70)19-37(29)91(80,81)82/h3-7,14-21,61,63,67H,8-13H2,1-2H3,(H,51,66)(H,68,69,70)(H,71,72,73)(H,74,75,76)(H,77,78,79)(H,80,81,82)(H,83,84,85)(H,52,56,57,59)(H2,50,53,54,55,58)/b62-60+.
What are the key properties of 5-[[4-[2-[4-[4-[5-acetamido-4-[(4,8-disulfonaphthalen-2-yl)diazenyl]-2-methoxyanilino]-6-chloro-1,3,5-triazin-2-yl]piperazin-1-yl]ethylamino]-6-chloro-1,3,5-triazin-2-yl]amino]-3-[2-(2,4-disulfophenyl)hydrazinyl]-4-hydroxynaphthalene-2,7-disulfonic acid?
5-[[4-[2-[4-[4-[5-acetamido-4-[(4,8-disulfonaphthalen-2-yl)diazenyl]-2-methoxyanilino]-6-chloro-1,3,5-triazin-2-yl]piperazin-1-yl]ethylamino]-6-chloro-1,3,5-triazin-2-yl]amino]-3-[2-(2,4-disulfophenyl)hydrazinyl]-4-hydroxynaphthalene-2,7-disulfonic acid has a molecular weight of 1432.27 g/mol, XLogP of 5.40, 22 rotatable bonds, 13 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-[4-[4-[5-acetamido-4-[(4,8-disulfonaphthalen-2-yl)diazenyl]-2-methoxyanilino]-6-chloro-1,3,5-triazin-2-yl]piperazin-1-yl]ethylamino]-6-chloro-1,3,5-triazin-2-yl]amino]-3-[2-(2,4-disulfophenyl)hydrazinyl]-4-hydroxynaphthalene-2,7-disulfonic acid is sourced from PubChem (CID 89357619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).