potassium;sodium;5-[[4-chloro-6-[4-[[2-chloro-6-[8-hydroxy-3,6-disulfo-7-[(2-sulfophenyl)diazenyl]naphthalen-1-yl]imino-1H-1,3,5-triazin-4-yl]amino]-N-methylanilino]-1H-1,3,5-triazin-2-ylidene]amino]-4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid

C45H32Cl2KN14NaO20S6+2 — CID 170841353

IUPACpotassium;sodium;5-[[4-chloro-6-[4-[[2-chloro-6-[8-hydroxy-3,6-disulfo-7-[(2-sulfophenyl)diazenyl]naphthalen-1-yl]imino-1H-1,3,5-triazin-4-yl]amino]-N-methylanilino]-1H-1,3,5-triazin-2-ylidene]amino]-4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
SMILESCN(c1ccc(Nc2nc(Cl)[nH]/c(=N/c3cc(S(=O)(=O)O)cc4cc(S(=O)(=O)O)c(/N=N/c5ccccc5S(=O)(=O)O)c(O)c34)n2)cc1)c1nc(Cl)n/c(=N\c2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(/N=N/c4ccccc4S(=O)(=O)O)c(O)c23)[nH]1.[K+].[Na+]
InChIInChI=1S/C45H32Cl2N14O20S6.K.Na/c1-61(45-54-41(47)53-44(56-45)50-29-19-25(83(67,68)69)15-21-17-33(87(79,80)81)37(39(63)35(21)29)60-58-27-7-3-5-9-31(27)85(73,74)75)23-12-10-22(11-13-23)48-42-51-40(46)52-43(55-42)49-28-18-24(82(64,65)66)14-20-16-32(86(76,77)78)36(38(62)34(20)28)59-57-26-6-2-4-8-30(26)84(70,71)72;;/h2-19,62-63H,1H3,(H,64,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)(H,79,80,81)(H,50,53,54,56)(H2,48,49,51,52,55);;/q;2*+1/b59-57+,60-58+;;
InChIKeyCSLRORHQWSNUBG-DDYPKVNFSA-N
MW1414.22 g/mol
LogP1.24
Rot. Bonds16

About potassium;sodium;5-[[4-chloro-6-[4-[[2-chloro-6-[8-hydroxy-3,6-disulfo-7-[(2-sulfophenyl)diazenyl]naphthalen-1-yl]imino-1H-1,3,5-triazin-4-yl]amino]-N-methylanilino]-1H-1,3,5-triazin-2-ylidene]amino]-4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid

potassium;sodium;5-[[4-chloro-6-[4-[[2-chloro-6-[8-hydroxy-3,6-disulfo-7-[(2-sulfophenyl)diazenyl]naphthalen-1-yl]imino-1H-1,3,5-triazin-4-yl]amino]-N-methylanilino]-1H-1,3,5-triazin-2-ylidene]amino]-4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid (PubChem CID 170841353) has the molecular formula C45H32Cl2KN14NaO20S6+2 and a molecular weight of 1414.22 g/mol. Its IUPAC name is potassium;sodium;5-[[4-chloro-6-[4-[[2-chloro-6-[8-hydroxy-3,6-disulfo-7-[(2-sulfophenyl)diazenyl]naphthalen-1-yl]imino-1H-1,3,5-triazin-4-yl]amino]-N-methylanilino]-1H-1,3,5-triazin-2-ylidene]amino]-4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid.

Molecular Properties

Compound Namepotassium;sodium;5-[[4-chloro-6-[4-[[2-chloro-6-[8-hydroxy-3,6-disulfo-7-[(2-sulfophenyl)diazenyl]naphthalen-1-yl]imino-1H-1,3,5-triazin-4-yl]amino]-N-methylanilino]-1H-1,3,5-triazin-2-ylidene]amino]-4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
PubChem CID170841353
Molecular FormulaC45H32Cl2KN14NaO20S6+2
Molecular Weight1414.22 g/mol
Exact Mass1411.91
IUPAC Namepotassium;sodium;5-[[4-chloro-6-[4-[[2-chloro-6-[8-hydroxy-3,6-disulfo-7-[(2-sulfophenyl)diazenyl]naphthalen-1-yl]imino-1H-1,3,5-triazin-4-yl]amino]-N-methylanilino]-1H-1,3,5-triazin-2-ylidene]amino]-4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
SMILESCN(c1ccc(Nc2nc(Cl)[nH]/c(=N/c3cc(S(=O)(=O)O)cc4cc(S(=O)(=O)O)c(/N=N/c5ccccc5S(=O)(=O)O)c(O)c34)n2)cc1)c1nc(Cl)n/c(=N\c2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(/N=N/c4ccccc4S(=O)(=O)O)c(O)c23)[nH]1.[K+].[Na+]
InChIInChI=1S/C45H32Cl2N14O20S6.K.Na/c1-61(45-54-41(47)53-44(56-45)50-29-19-25(83(67,68)69)15-21-17-33(87(79,80)81)37(39(63)35(21)29)60-58-27-7-3-5-9-31(27)85(73,74)75)23-12-10-22(11-13-23)48-42-51-40(46)52-43(55-42)49-28-18-24(82(64,65)66)14-20-16-32(86(76,77)78)36(38(62)34(20)28)59-57-26-6-2-4-8-30(26)84(70,71)72;;/h2-19,62-63H,1H3,(H,64,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)(H,79,80,81)(H,50,53,54,56)(H2,48,49,51,52,55);;/q;2*+1/b59-57+,60-58+;;
InChIKeyCSLRORHQWSNUBG-DDYPKVNFSA-N
XLogP1.24
TPSA539.25 Ų
H-Bond Donors11
H-Bond Acceptors26
Rotatable Bonds16
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001414.22
LogP ≤ 51.24
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze potassium;sodium;5-[[4-chloro-6-[4-[[2-chloro-6-[8-hydroxy-3,6-disulfo-7-[(2-sulfophenyl)diazenyl]naphthalen-1-yl]imino-1H-1,3,5-triazin-4-yl]amino]-N-methylanilino]-1H-1,3,5-triazin-2-ylidene]amino]-4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid with MolForge

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Related Compounds

5-[(4,6-dichloro-1H-1,3,5-triazin-2-ylidene)amino]-4-hydroxy-3-[[4-[4-[(1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 136731359
5-[[6-chloro-4-[5-[[6-chloro-4-(3-sulfophenyl)imino-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfophenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]-4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 136778456
5-[(4,6-dichloro-1H-1,3,5-triazin-2-ylidene)amino]-3-[[4-[4-[[8-[(4,6-dichloro-1H-1,3,5-triazin-2-ylidene)amino]-1-hydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]-3-propoxyphenyl]-2-propoxyphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 136859083
5-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 135730769
CID 170845283
CID 170845283
CID 170840400
CID 170840400
hexasodium;4-[[8-[[4-[4-[[2-[7-[(4-carboxylatophenyl)diazenyl]-8-oxido-6-sulfo-3-sulfonatonaphthalen-1-yl]imino-6-chloro-1H-1,3,5-triazin-4-yl]amino]anilino]-6-chloro-1H-1,3,5-triazin-2-ylidene]amino]-1-oxido-3-sulfo-6-sulfonatonaphthalen-2-yl]diazenyl]benzoate
CID 136705280
5-[[4-(4-chloroanilino)-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 177420336
tripotassium;trisodium;bis(5-[(2-chloro-6-oxo-1H-1,3,5-triazin-4-yl)amino]-4-hydroxy-3-[(2-sulfonatophenyl)diazenyl]naphthalene-2,7-disulfonate)
CID 136633663
5-amino-3-[[5-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 136714663
5-[[4-(4-chloro-N-ethylanilino)-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 177493355
4-amino-3-[[5-[[6-chloro-4-[4-(2-sulfooxyethylsulfonyl)anilino]-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfophenyl]diazenyl]-6-[(1,5-disulfonaphthalen-2-yl)diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
CID 170841895

Frequently Asked Questions

What is the IUPAC name of potassium;sodium;5-[[4-chloro-6-[4-[[2-chloro-6-[8-hydroxy-3,6-disulfo-7-[(2-sulfophenyl)diazenyl]naphthalen-1-yl]imino-1H-1,3,5-triazin-4-yl]amino]-N-methylanilino]-1H-1,3,5-triazin-2-ylidene]amino]-4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid?
The IUPAC name of potassium;sodium;5-[[4-chloro-6-[4-[[2-chloro-6-[8-hydroxy-3,6-disulfo-7-[(2-sulfophenyl)diazenyl]naphthalen-1-yl]imino-1H-1,3,5-triazin-4-yl]amino]-N-methylanilino]-1H-1,3,5-triazin-2-ylidene]amino]-4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid (CID 170841353) is potassium;sodium;5-[[4-chloro-6-[4-[[2-chloro-6-[8-hydroxy-3,6-disulfo-7-[(2-sulfophenyl)diazenyl]naphthalen-1-yl]imino-1H-1,3,5-triazin-4-yl]amino]-N-methylanilino]-1H-1,3,5-triazin-2-ylidene]amino]-4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid.
What is the SMILES notation for potassium;sodium;5-[[4-chloro-6-[4-[[2-chloro-6-[8-hydroxy-3,6-disulfo-7-[(2-sulfophenyl)diazenyl]naphthalen-1-yl]imino-1H-1,3,5-triazin-4-yl]amino]-N-methylanilino]-1H-1,3,5-triazin-2-ylidene]amino]-4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid?
The canonical SMILES for potassium;sodium;5-[[4-chloro-6-[4-[[2-chloro-6-[8-hydroxy-3,6-disulfo-7-[(2-sulfophenyl)diazenyl]naphthalen-1-yl]imino-1H-1,3,5-triazin-4-yl]amino]-N-methylanilino]-1H-1,3,5-triazin-2-ylidene]amino]-4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid is CN(c1ccc(Nc2nc(Cl)[nH]/c(=N/c3cc(S(=O)(=O)O)cc4cc(S(=O)(=O)O)c(/N=N/c5ccccc5S(=O)(=O)O)c(O)c34)n2)cc1)c1nc(Cl)n/c(=N\c2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(/N=N/c4ccccc4S(=O)(=O)O)c(O)c23)[nH]1.[K+].[Na+].
What is the InChIKey of potassium;sodium;5-[[4-chloro-6-[4-[[2-chloro-6-[8-hydroxy-3,6-disulfo-7-[(2-sulfophenyl)diazenyl]naphthalen-1-yl]imino-1H-1,3,5-triazin-4-yl]amino]-N-methylanilino]-1H-1,3,5-triazin-2-ylidene]amino]-4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid?
The InChIKey is CSLRORHQWSNUBG-DDYPKVNFSA-N. The full InChI is InChI=1S/C45H32Cl2N14O20S6.K.Na/c1-61(45-54-41(47)53-44(56-45)50-29-19-25(83(67,68)69)15-21-17-33(87(79,80)81)37(39(63)35(21)29)60-58-27-7-3-5-9-31(27)85(73,74)75)23-12-10-22(11-13-23)48-42-51-40(46)52-43(55-42)49-28-18-24(82(64,65)66)14-20-16-32(86(76,77)78)36(38(62)34(20)28)59-57-26-6-2-4-8-30(26)84(70,71)72;;/h2-19,62-63H,1H3,(H,64,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)(H,79,80,81)(H,50,53,54,56)(H2,48,49,51,52,55);;/q;2*+1/b59-57+,60-58+;;.
What are the key properties of potassium;sodium;5-[[4-chloro-6-[4-[[2-chloro-6-[8-hydroxy-3,6-disulfo-7-[(2-sulfophenyl)diazenyl]naphthalen-1-yl]imino-1H-1,3,5-triazin-4-yl]amino]-N-methylanilino]-1H-1,3,5-triazin-2-ylidene]amino]-4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid?
potassium;sodium;5-[[4-chloro-6-[4-[[2-chloro-6-[8-hydroxy-3,6-disulfo-7-[(2-sulfophenyl)diazenyl]naphthalen-1-yl]imino-1H-1,3,5-triazin-4-yl]amino]-N-methylanilino]-1H-1,3,5-triazin-2-ylidene]amino]-4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid has a molecular weight of 1414.22 g/mol, XLogP of 1.24, 16 rotatable bonds, 11 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;sodium;5-[[4-chloro-6-[4-[[2-chloro-6-[8-hydroxy-3,6-disulfo-7-[(2-sulfophenyl)diazenyl]naphthalen-1-yl]imino-1H-1,3,5-triazin-4-yl]amino]-N-methylanilino]-1H-1,3,5-triazin-2-ylidene]amino]-4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid is sourced from PubChem (CID 170841353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).