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

C54H46Cl2N18O27S8 — CID 89291094

IUPAC4-[[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
SMILESNc1c(/N=N/c2ccc3c(S(=O)(=O)O)cccc3c2SOOO)c(SOOO)cc2cc(S(=O)(=O)O)c(NNc3cc(Nc4nc(Cl)nc(N5CC[N+]([O-])(CCNc6nc(Cl)nc(Nc7ccc8c(O)c(/N=N/c9ccc(S(=O)(=O)O)cc9S(=O)(=O)O)c(S(=O)(=O)O)cc8c7)n6)CC5)n4)ccc3S(=O)(=O)O)c(O)c12
InChIInChI=1S/C54H46Cl2N18O27S8/c55-49-61-51(65-52(62-49)59-26-4-7-29-24(18-26)20-39(108(92,93)94)44(46(29)75)71-67-32-9-6-28(104(80,81)82)23-38(32)107(89,90)91)58-12-15-74(77)16-13-73(14-17-74)54-64-50(56)63-53(66-54)60-27-5-11-37(106(86,87)88)34(22-27)69-72-45-40(109(95,96)97)21-25-19-35(102-100-98-78)43(42(57)41(25)47(45)76)70-68-33-10-8-30-31(48(33)103-101-99-79)2-1-3-36(30)105(83,84)85/h1-11,18-23,69,72,75-76,78-79H,12-17,57H2,(H,80,81,82)(H,83,84,85)(H,86,87,88)(H,89,90,91)(H,92,93,94)(H,95,96,97)(H,60,63,64,66)(H2,58,59,61,62,65)/b70-68+,71-67+
InChIKeyHYYCVTBEXNNBDK-WVSFHEFSSA-N
MW1706.50 g/mol
LogP9.16
Rot. Bonds28

About 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

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 (PubChem CID 89291094) has the molecular formula C54H46Cl2N18O27S8 and a molecular weight of 1706.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[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
PubChem CID89291094
Molecular FormulaC54H46Cl2N18O27S8
Molecular Weight1706.50 g/mol
Exact Mass1703.99
IUPAC Name4-[[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
SMILESNc1c(/N=N/c2ccc3c(S(=O)(=O)O)cccc3c2SOOO)c(SOOO)cc2cc(S(=O)(=O)O)c(NNc3cc(Nc4nc(Cl)nc(N5CC[N+]([O-])(CCNc6nc(Cl)nc(Nc7ccc8c(O)c(/N=N/c9ccc(S(=O)(=O)O)cc9S(=O)(=O)O)c(S(=O)(=O)O)cc8c7)n6)CC5)n4)ccc3S(=O)(=O)O)c(O)c12
InChIInChI=1S/C54H46Cl2N18O27S8/c55-49-61-51(65-52(62-49)59-26-4-7-29-24(18-26)20-39(108(92,93)94)44(46(29)75)71-67-32-9-6-28(104(80,81)82)23-38(32)107(89,90)91)58-12-15-74(77)16-13-73(14-17-74)54-64-50(56)63-53(66-54)60-27-5-11-37(106(86,87)88)34(22-27)69-72-45-40(109(95,96)97)21-25-19-35(102-100-98-78)43(42(57)41(25)47(45)76)70-68-33-10-8-30-31(48(33)103-101-99-79)2-1-3-36(30)105(83,84)85/h1-11,18-23,69,72,75-76,78-79H,12-17,57H2,(H,80,81,82)(H,83,84,85)(H,86,87,88)(H,89,90,91)(H,92,93,94)(H,95,96,97)(H,60,63,64,66)(H2,58,59,61,62,65)/b70-68+,71-67+
InChIKeyHYYCVTBEXNNBDK-WVSFHEFSSA-N
XLogP9.16
TPSA683.31 Ų
H-Bond Donors16
H-Bond Acceptors40
Rotatable Bonds28
Heavy Atoms109
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001706.50
LogP ≤ 59.16
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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-[[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
CID 131883295
CID 131883295
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
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
2,4-diamino-3-[[5-[(4-chloro-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-(trioxidanylsulfanyl)phenyl]diazenyl]-5-[[2-sulfo-4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]benzenesulfonic acid
CID 21028751
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
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
2-[[8-amino-7-[[5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-methylphenyl]diazenyl]-1-hydroxy-3-methyl-6-sulfonaphthalen-2-yl]diazenyl]benzene-1,4-disulfonic acid;7-[[2,4-bis[[4-[3-[[1-amino-7-[(2,5-disulfophenyl)diazenyl]-8-hydroxy-6-methyl-3-sulfonaphthalen-2-yl]diazenyl]-4-methylanilino]-6-chloro-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-6-methylnaphthalene-1,3-disulfonic acid;7-[(2,4-diaminophenyl)diazenyl]-6-methylnaphthalene-1,3-disulfonic acid
CID 90936367
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Nc1c(/N=N/c2ccc3c(S(=O)(=O)O)cccc3c2SOOO)c(SOOO)cc2cc(S(=O)(=O)O)c(NNc3cc(Nc4nc(Cl)nc(N5CC[N+]([O-])(CCNc6nc(Cl)nc(Nc7ccc8c(O)c(/N=N/c9ccc(S(=O)(=O)O)cc9S(=O)(=O)O)c(S(=O)(=O)O)cc8c7)n6)CC5)n4)ccc3S(=O)(=O)O)c(O)c12.
What is the InChIKey of 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?
The InChIKey is HYYCVTBEXNNBDK-WVSFHEFSSA-N. The full InChI is InChI=1S/C54H46Cl2N18O27S8/c55-49-61-51(65-52(62-49)59-26-4-7-29-24(18-26)20-39(108(92,93)94)44(46(29)75)71-67-32-9-6-28(104(80,81)82)23-38(32)107(89,90)91)58-12-15-74(77)16-13-73(14-17-74)54-64-50(56)63-53(66-54)60-27-5-11-37(106(86,87)88)34(22-27)69-72-45-40(109(95,96)97)21-25-19-35(102-100-98-78)43(42(57)41(25)47(45)76)70-68-33-10-8-30-31(48(33)103-101-99-79)2-1-3-36(30)105(83,84)85/h1-11,18-23,69,72,75-76,78-79H,12-17,57H2,(H,80,81,82)(H,83,84,85)(H,86,87,88)(H,89,90,91)(H,92,93,94)(H,95,96,97)(H,60,63,64,66)(H2,58,59,61,62,65)/b70-68+,71-67+.
What are the key properties of 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?
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 has a molecular weight of 1706.50 g/mol, XLogP of 9.16, 28 rotatable bonds, 16 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 89291094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).