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

C54H44Cl2N18O26S8 — CID 91032031

IUPAC2-[[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
SMILESNc1c(/N=N/c2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)c(S(=O)(=O)O)cc2cc(SOOO)c(/N=N/c3cc(Nc4nc(Cl)nc(NCCN5CCN(c6nc(Cl)nc(Nc7ccc8c(O)c(/N=N/c9ccc%10c(S(=O)(=O)O)cccc%10c9SOOO)c(SOOO)cc8c7)n6)CC5)n4)ccc3S(=O)(=O)O)c(O)c12
InChIInChI=1S/C54H44Cl2N18O26S8/c55-49-61-51(65-52(62-49)60-27-5-10-38(106(86,87)88)33(22-27)68-71-44-36(102-99-96-78)20-25-21-40(108(92,93)94)45(42(57)41(25)47(44)76)72-69-34-23-28(104(80,81)82)6-11-39(34)107(89,90)91)58-12-13-73-14-16-74(17-15-73)54-64-50(56)63-53(66-54)59-26-4-7-29-24(18-26)19-35(101-98-95-77)43(46(29)75)70-67-32-9-8-30-31(48(32)103-100-97-79)2-1-3-37(30)105(83,84)85/h1-11,18-23,75-79H,12-17,57H2,(H,80,81,82)(H,83,84,85)(H,86,87,88)(H,89,90,91)(H,92,93,94)(H,59,63,64,66)(H2,58,60,61,62,65)/b70-67+,71-68+,72-69+
InChIKeyGWARKJBVUYIVFQ-GFURHUOGSA-N
MW1688.49 g/mol
LogP11.30
Rot. Bonds29

About 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

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 (PubChem CID 91032031) has the molecular formula C54H44Cl2N18O26S8 and a molecular weight of 1688.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID91032031
Molecular FormulaC54H44Cl2N18O26S8
Molecular Weight1688.49 g/mol
Exact Mass1685.98
IUPAC Name2-[[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
SMILESNc1c(/N=N/c2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)c(S(=O)(=O)O)cc2cc(SOOO)c(/N=N/c3cc(Nc4nc(Cl)nc(NCCN5CCN(c6nc(Cl)nc(Nc7ccc8c(O)c(/N=N/c9ccc%10c(S(=O)(=O)O)cccc%10c9SOOO)c(SOOO)cc8c7)n6)CC5)n4)ccc3S(=O)(=O)O)c(O)c12
InChIInChI=1S/C54H44Cl2N18O26S8/c55-49-61-51(65-52(62-49)60-27-5-10-38(106(86,87)88)33(22-27)68-71-44-36(102-99-96-78)20-25-21-40(108(92,93)94)45(42(57)41(25)47(44)76)72-69-34-23-28(104(80,81)82)6-11-39(34)107(89,90)91)58-12-13-73-14-16-74(17-15-73)54-64-50(56)63-53(66-54)59-26-4-7-29-24(18-26)19-35(101-98-95-77)43(46(29)75)70-67-32-9-8-30-31(48(32)103-100-97-79)2-1-3-37(30)105(83,84)85/h1-11,18-23,75-79H,12-17,57H2,(H,80,81,82)(H,83,84,85)(H,86,87,88)(H,89,90,91)(H,92,93,94)(H,59,63,64,66)(H2,58,60,61,62,65)/b70-67+,71-68+,72-69+
InChIKeyGWARKJBVUYIVFQ-GFURHUOGSA-N
XLogP11.30
TPSA648.47 Ų
H-Bond Donors14
H-Bond Acceptors42
Rotatable Bonds29
Heavy Atoms108
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001688.49
LogP ≤ 511.30
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1042

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

2-[[1-amino-7-[[5-[[4-chloro-6-[2-[4-[4-chloro-6-[[(6Z)-5-oxo-6-[[5-sulfo-1-(trioxidanylsulfanyl)naphthalen-2-yl]hydrazinylidene]-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;2-[[1-amino-7-[[5-[(4,6-dichloro-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;6-[(2Z)-2-[6-[[4-[4-(2-aminoethyl)piperazin-1-yl]-6-chloro-1,3,5-triazin-2-yl]amino]-1-oxo-3-(trioxidanylsulfanyl)naphthalen-2-ylidene]hydrazinyl]-5-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid;6-[(2Z)-2-[6-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-1-oxo-3-(trioxidanylsulfanyl)naphthalen-2-ylidene]hydrazinyl]-5-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid;2-piperazin-1-ylethanamine
CID 172974862
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
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
4-amino-3,6-bis[[5-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
CID 135730189
4-[[4-[3-[[8-amino-7-[(2,5-disulfophenyl)diazenyl]-1-hydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]-4-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]benzoic acid
CID 135570875
5-amino-3-[[5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-(trioxidanylsulfanyl)phenyl]diazenyl]-4-hydroxy-6-[(5-sulfinooxy-2-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
CID 135988249
5-amino-3-[[5-[[4,6-bis(2-methyl-4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-6-[[5-[[4-chloro-6-(2-methyl-4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 177460697
tetrasodium;4-amino-3,6-bis[[5-[[4-chloro-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonate
CID 135853733
2-[[6-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid
CID 135466409
CID 131883295
CID 131883295
2-[[6-[[4-chloro-6-[5-(2-hydroxyethylamino)-4-sulfo-2-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid
CID 135612256
4-amino-3-[[5-[[4-chloro-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-6-[[5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]diazenyl]-5-hydroxy-7-methylnaphthalene-2-sulfonic acid
CID 135829738

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Nc1c(/N=N/c2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)c(S(=O)(=O)O)cc2cc(SOOO)c(/N=N/c3cc(Nc4nc(Cl)nc(NCCN5CCN(c6nc(Cl)nc(Nc7ccc8c(O)c(/N=N/c9ccc%10c(S(=O)(=O)O)cccc%10c9SOOO)c(SOOO)cc8c7)n6)CC5)n4)ccc3S(=O)(=O)O)c(O)c12.
What is the InChIKey of 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?
The InChIKey is GWARKJBVUYIVFQ-GFURHUOGSA-N. The full InChI is InChI=1S/C54H44Cl2N18O26S8/c55-49-61-51(65-52(62-49)60-27-5-10-38(106(86,87)88)33(22-27)68-71-44-36(102-99-96-78)20-25-21-40(108(92,93)94)45(42(57)41(25)47(44)76)72-69-34-23-28(104(80,81)82)6-11-39(34)107(89,90)91)58-12-13-73-14-16-74(17-15-73)54-64-50(56)63-53(66-54)59-26-4-7-29-24(18-26)19-35(101-98-95-77)43(46(29)75)70-67-32-9-8-30-31(48(32)103-100-97-79)2-1-3-37(30)105(83,84)85/h1-11,18-23,75-79H,12-17,57H2,(H,80,81,82)(H,83,84,85)(H,86,87,88)(H,89,90,91)(H,92,93,94)(H,59,63,64,66)(H2,58,60,61,62,65)/b70-67+,71-68+,72-69+.
What are the key properties of 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?
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 has a molecular weight of 1688.49 g/mol, XLogP of 11.30, 29 rotatable bonds, 14 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91032031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).