1-amino-4-[3-[[4-(2-ethenylsulfonylethylamino)-6-fluoro-1,3,5-triazin-2-yl]amino]-2,4,6-trimethyl-5-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid;3-[[4-[[4-chloro-6-[N-ethyl-4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-(methoxymethylideneamino)phenyl]diazenyl]naphthalene-1,5-disulfonic acid

C61H57ClFN15O23S7 — CID 157432323

IUPAC1-amino-4-[3-[[4-(2-ethenylsulfonylethylamino)-6-fluoro-1,3,5-triazin-2-yl]amino]-2,4,6-trimethyl-5-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid;3-[[4-[[4-chloro-6-[N-ethyl-4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-(methoxymethylideneamino)phenyl]diazenyl]naphthalene-1,5-disulfonic acid
SMILESC=CS(=O)(=O)CCNc1nc(F)nc(Nc2c(C)c(Nc3cc(S(=O)(=O)O)c(N)c4c3C(=O)c3ccccc3C4=O)c(C)c(S(=O)(=O)O)c2C)n1.CCN(c1ccc(S(=O)(=O)CCOS(=O)(=O)O)cc1)c1nc(Cl)nc(Nc2ccc(/N=N/c3cc(S(=O)(=O)O)c4cccc(S(=O)(=O)O)c4c3)c(/N=C/OC)c2)n1
InChIInChI=1S/C31H29ClN8O13S4.C30H28FN7O10S3/c1-3-40(21-8-10-22(11-9-21)54(41,42)14-13-53-57(49,50)51)31-36-29(32)35-30(37-31)34-19-7-12-25(26(16-19)33-18-52-2)39-38-20-15-24-23(28(17-20)56(46,47)48)5-4-6-27(24)55(43,44)45;1-5-49(41,42)11-10-33-29-36-28(31)37-30(38-29)35-24-13(2)23(14(3)27(15(24)4)51(46,47)48)34-18-12-19(50(43,44)45)22(32)21-20(18)25(39)16-8-6-7-9-17(16)26(21)40/h4-12,15-18H,3,13-14H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,34,35,36,37);5-9,12,34H,1,10-11,32H2,2-4H3,(H,43,44,45)(H,46,47,48)(H2,33,35,36,37,38)/b33-18+,39-38+;
InChIKeyBQRMZWPRADRCGY-OVAPAYBHSA-N
MW1647.13 g/mol
LogP8.63
Rot. Bonds27

About 1-amino-4-[3-[[4-(2-ethenylsulfonylethylamino)-6-fluoro-1,3,5-triazin-2-yl]amino]-2,4,6-trimethyl-5-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid;3-[[4-[[4-chloro-6-[N-ethyl-4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-(methoxymethylideneamino)phenyl]diazenyl]naphthalene-1,5-disulfonic acid

1-amino-4-[3-[[4-(2-ethenylsulfonylethylamino)-6-fluoro-1,3,5-triazin-2-yl]amino]-2,4,6-trimethyl-5-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid;3-[[4-[[4-chloro-6-[N-ethyl-4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-(methoxymethylideneamino)phenyl]diazenyl]naphthalene-1,5-disulfonic acid (PubChem CID 157432323) has the molecular formula C61H57ClFN15O23S7 and a molecular weight of 1647.13 g/mol. Its IUPAC name is 1-amino-4-[3-[[4-(2-ethenylsulfonylethylamino)-6-fluoro-1,3,5-triazin-2-yl]amino]-2,4,6-trimethyl-5-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid;3-[[4-[[4-chloro-6-[N-ethyl-4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-(methoxymethylideneamino)phenyl]diazenyl]naphthalene-1,5-disulfonic acid.

Molecular Properties

Compound Name1-amino-4-[3-[[4-(2-ethenylsulfonylethylamino)-6-fluoro-1,3,5-triazin-2-yl]amino]-2,4,6-trimethyl-5-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid;3-[[4-[[4-chloro-6-[N-ethyl-4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-(methoxymethylideneamino)phenyl]diazenyl]naphthalene-1,5-disulfonic acid
PubChem CID157432323
Molecular FormulaC61H57ClFN15O23S7
Molecular Weight1647.13 g/mol
Exact Mass1645.15
IUPAC Name1-amino-4-[3-[[4-(2-ethenylsulfonylethylamino)-6-fluoro-1,3,5-triazin-2-yl]amino]-2,4,6-trimethyl-5-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid;3-[[4-[[4-chloro-6-[N-ethyl-4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-(methoxymethylideneamino)phenyl]diazenyl]naphthalene-1,5-disulfonic acid
SMILESC=CS(=O)(=O)CCNc1nc(F)nc(Nc2c(C)c(Nc3cc(S(=O)(=O)O)c(N)c4c3C(=O)c3ccccc3C4=O)c(C)c(S(=O)(=O)O)c2C)n1.CCN(c1ccc(S(=O)(=O)CCOS(=O)(=O)O)cc1)c1nc(Cl)nc(Nc2ccc(/N=N/c3cc(S(=O)(=O)O)c4cccc(S(=O)(=O)O)c4c3)c(/N=C/OC)c2)n1
InChIInChI=1S/C31H29ClN8O13S4.C30H28FN7O10S3/c1-3-40(21-8-10-22(11-9-21)54(41,42)14-13-53-57(49,50)51)31-36-29(32)35-30(37-31)34-19-7-12-25(26(16-19)33-18-52-2)39-38-20-15-24-23(28(17-20)56(46,47)48)5-4-6-27(24)55(43,44)45;1-5-49(41,42)11-10-33-29-36-28(31)37-30(38-29)35-24-13(2)23(14(3)27(15(24)4)51(46,47)48)34-18-12-19(50(43,44)45)22(32)21-20(18)25(39)16-8-6-7-9-17(16)26(21)40/h4-12,15-18H,3,13-14H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,34,35,36,37);5-9,12,34H,1,10-11,32H2,2-4H3,(H,43,44,45)(H,46,47,48)(H2,33,35,36,37,38)/b33-18+,39-38+;
InChIKeyBQRMZWPRADRCGY-OVAPAYBHSA-N
XLogP8.63
TPSA584.53 Ų
H-Bond Donors10
H-Bond Acceptors33
Rotatable Bonds27
Heavy Atoms108
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001647.13
LogP ≤ 58.63
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze 1-amino-4-[3-[[4-(2-ethenylsulfonylethylamino)-6-fluoro-1,3,5-triazin-2-yl]amino]-2,4,6-trimethyl-5-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid;3-[[4-[[4-chloro-6-[N-ethyl-4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-(methoxymethylideneamino)phenyl]diazenyl]naphthalene-1,5-disulfonic acid with MolForge

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Related Compounds

1-amino-4-[3-[[4-chloro-6-[3-(2-ethenylsulfonylethylcarbamoyl)anilino]-1,3,5-triazin-2-yl]amino]-2,4,6-trimethyl-5-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid;1-amino-4-[3-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]amino]-4-methyl-5-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid;bis(1-amino-4-[3-[[4-chloro-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]-2,4,6-trimethyl-5-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid);1-amino-9,10-dioxo-4-[4-(2-sulfooxyethylsulfonyl)anilino]anthracene-2-sulfonic acid;1-amino-4-[[3-[[4-fluoro-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]-2,2-dimethylpropyl]amino]-9,10-dioxoanthracene-2-sulfonic acid;1-amino-4-[2-(hydroxymethyl)-5-methylanilino]-9,10-dioxoanthracene-2-sulfonic acid;1-amino-4-(3-methylanilino)-9,10-dioxoanthracene-2-sulfonic acid;methane;sulfur trioxide
CID 162076412
tripotassium;trisodium;bis(1-amino-4-[3-[[4-chloro-6-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2,4,6-trimethyl-5-sulfonatoanilino]-9,10-dioxoanthracene-2-sulfonate)
CID 90477676
2-amino-4-[[4-chloro-6-[N-ethyl-4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 59847223
1-amino-4-[4-[[4-chloro-6-(3-ethenylsulfonyl-N-ethylanilino)-1,3,5-triazin-2-yl]amino]-2-(trinitroso-λ4-sulfanyl)anilino]-9,10-dioxoanthracene-2-sulfonic acid
CID 142903191
disodium;N-[5-[[4-[2-(2-ethenylsulfonylethoxy)ethylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]-2-[(4-sulfo-8-sulfonatonaphthalen-2-yl)diazenyl]phenyl]ethanimidate
CID 170841263
7-[[2-(carbamoylamino)-4-[[4-chloro-6-[N-ethyl-4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalene-1,6-disulfonic acid
CID 58019283
7-[[4-[[4-[5-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1,3,5-trisulfonic acid
CID 11971302
5-[[2-(carbamoylamino)-4-[[4-chloro-6-[2-sulfo-5-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1-sulfonic acid
CID 90368985
1-amino-4-[3-[[6-chloro-4-[4-(2-sulfooxyethylsulfonyl)anilino]-1H-1,3,5-triazin-2-ylidene]amino]-4-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid
CID 136674679
5-amino-3-[[5-[[4-[N-(2-ethenylsulfonylethyl)anilino]-6-fluoro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxy-6-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 165363743
3-[[4-[[4-chloro-6-[2-[[4-fluoro-6-[4-(1-sulfanyloxysulfonyloxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]propylamino]-1,3,5-triazin-2-yl]amino]-5-sulfonaphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonic acid
CID 59824264
3-[[4-[[4-[[4-fluoro-6-[4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]anilino]-1,3,5-triazin-2-yl]amino]-7-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonic acid
CID 21028823

Frequently Asked Questions

What is the IUPAC name of 1-amino-4-[3-[[4-(2-ethenylsulfonylethylamino)-6-fluoro-1,3,5-triazin-2-yl]amino]-2,4,6-trimethyl-5-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid;3-[[4-[[4-chloro-6-[N-ethyl-4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-(methoxymethylideneamino)phenyl]diazenyl]naphthalene-1,5-disulfonic acid?
The IUPAC name of 1-amino-4-[3-[[4-(2-ethenylsulfonylethylamino)-6-fluoro-1,3,5-triazin-2-yl]amino]-2,4,6-trimethyl-5-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid;3-[[4-[[4-chloro-6-[N-ethyl-4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-(methoxymethylideneamino)phenyl]diazenyl]naphthalene-1,5-disulfonic acid (CID 157432323) is 1-amino-4-[3-[[4-(2-ethenylsulfonylethylamino)-6-fluoro-1,3,5-triazin-2-yl]amino]-2,4,6-trimethyl-5-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid;3-[[4-[[4-chloro-6-[N-ethyl-4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-(methoxymethylideneamino)phenyl]diazenyl]naphthalene-1,5-disulfonic acid.
What is the SMILES notation for 1-amino-4-[3-[[4-(2-ethenylsulfonylethylamino)-6-fluoro-1,3,5-triazin-2-yl]amino]-2,4,6-trimethyl-5-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid;3-[[4-[[4-chloro-6-[N-ethyl-4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-(methoxymethylideneamino)phenyl]diazenyl]naphthalene-1,5-disulfonic acid?
The canonical SMILES for 1-amino-4-[3-[[4-(2-ethenylsulfonylethylamino)-6-fluoro-1,3,5-triazin-2-yl]amino]-2,4,6-trimethyl-5-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid;3-[[4-[[4-chloro-6-[N-ethyl-4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-(methoxymethylideneamino)phenyl]diazenyl]naphthalene-1,5-disulfonic acid is C=CS(=O)(=O)CCNc1nc(F)nc(Nc2c(C)c(Nc3cc(S(=O)(=O)O)c(N)c4c3C(=O)c3ccccc3C4=O)c(C)c(S(=O)(=O)O)c2C)n1.CCN(c1ccc(S(=O)(=O)CCOS(=O)(=O)O)cc1)c1nc(Cl)nc(Nc2ccc(/N=N/c3cc(S(=O)(=O)O)c4cccc(S(=O)(=O)O)c4c3)c(/N=C/OC)c2)n1.
What is the InChIKey of 1-amino-4-[3-[[4-(2-ethenylsulfonylethylamino)-6-fluoro-1,3,5-triazin-2-yl]amino]-2,4,6-trimethyl-5-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid;3-[[4-[[4-chloro-6-[N-ethyl-4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-(methoxymethylideneamino)phenyl]diazenyl]naphthalene-1,5-disulfonic acid?
The InChIKey is BQRMZWPRADRCGY-OVAPAYBHSA-N. The full InChI is InChI=1S/C31H29ClN8O13S4.C30H28FN7O10S3/c1-3-40(21-8-10-22(11-9-21)54(41,42)14-13-53-57(49,50)51)31-36-29(32)35-30(37-31)34-19-7-12-25(26(16-19)33-18-52-2)39-38-20-15-24-23(28(17-20)56(46,47)48)5-4-6-27(24)55(43,44)45;1-5-49(41,42)11-10-33-29-36-28(31)37-30(38-29)35-24-13(2)23(14(3)27(15(24)4)51(46,47)48)34-18-12-19(50(43,44)45)22(32)21-20(18)25(39)16-8-6-7-9-17(16)26(21)40/h4-12,15-18H,3,13-14H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,34,35,36,37);5-9,12,34H,1,10-11,32H2,2-4H3,(H,43,44,45)(H,46,47,48)(H2,33,35,36,37,38)/b33-18+,39-38+;.
What are the key properties of 1-amino-4-[3-[[4-(2-ethenylsulfonylethylamino)-6-fluoro-1,3,5-triazin-2-yl]amino]-2,4,6-trimethyl-5-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid;3-[[4-[[4-chloro-6-[N-ethyl-4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-(methoxymethylideneamino)phenyl]diazenyl]naphthalene-1,5-disulfonic acid?
1-amino-4-[3-[[4-(2-ethenylsulfonylethylamino)-6-fluoro-1,3,5-triazin-2-yl]amino]-2,4,6-trimethyl-5-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid;3-[[4-[[4-chloro-6-[N-ethyl-4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-(methoxymethylideneamino)phenyl]diazenyl]naphthalene-1,5-disulfonic acid has a molecular weight of 1647.13 g/mol, XLogP of 8.63, 27 rotatable bonds, 10 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-[3-[[4-(2-ethenylsulfonylethylamino)-6-fluoro-1,3,5-triazin-2-yl]amino]-2,4,6-trimethyl-5-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid;3-[[4-[[4-chloro-6-[N-ethyl-4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-(methoxymethylideneamino)phenyl]diazenyl]naphthalene-1,5-disulfonic acid is sourced from PubChem (CID 157432323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).