hexasodium;4-amino-6-[[4-[[4-chloro-6-(3-sulfinatoanilino)-1,3,5-triazin-2-yl]methyl]-2-sulfonatophenyl]diazenyl]-3-[[4-[[4-chloro-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]methyl]-2-sulfinatophenyl]diazenyl]-5-hydroxy-7-sulfinatonaphthalene-2-sulfonate;trihydroxide

C42H28Cl2N13Na6O19S6-3 — CID 160820772

IUPAChexasodium;4-amino-6-[[4-[[4-chloro-6-(3-sulfinatoanilino)-1,3,5-triazin-2-yl]methyl]-2-sulfonatophenyl]diazenyl]-3-[[4-[[4-chloro-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]methyl]-2-sulfinatophenyl]diazenyl]-5-hydroxy-7-sulfinatonaphthalene-2-sulfonate;trihydroxide
SMILESNc1c(/N=N/c2ccc(Cc3nc(Cl)nc(Nc4cccc(S(=O)(=O)[O-])c4)n3)cc2[S-](=O)=O)c(S(=O)(=O)[O-])cc2cc([S-](=O)=O)c(/N=N/c3ccc(Cc4nc(Cl)nc(Nc5cccc([S-](=O)=O)c5)n4)cc3S(=O)(=O)[O-])c(O)c12.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[OH-].[OH-].[OH-]
InChIInChI=1S/C42H28Cl2N13O16S6.6Na.3H2O/c43-39-48-32(50-42(53-39)47-23-4-2-6-25(18-23)77(65,66)67)13-19-7-9-26(28(11-19)75(61)62)54-57-37-31(79(71,72)73)16-21-15-29(76(63)64)36(38(58)34(21)35(37)45)56-55-27-10-8-20(12-30(27)78(68,69)70)14-33-49-40(44)52-41(51-33)46-22-3-1-5-24(17-22)74(59)60;;;;;;;;;/h1-12,15-18,58H,13-14,45H2,(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,46,49,51,52)(H,47,48,50,53);;;;;;;3*1H2/q-3;6*+1;;;/p-6/b56-55+,57-54+;;;;;;;;;
InChIKeyQMEYXEUQPQZWAC-IZBNVRRGSA-H
MW1420.01 g/mol
LogP-11.49
Rot. Bonds18

About hexasodium;4-amino-6-[[4-[[4-chloro-6-(3-sulfinatoanilino)-1,3,5-triazin-2-yl]methyl]-2-sulfonatophenyl]diazenyl]-3-[[4-[[4-chloro-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]methyl]-2-sulfinatophenyl]diazenyl]-5-hydroxy-7-sulfinatonaphthalene-2-sulfonate;trihydroxide

hexasodium;4-amino-6-[[4-[[4-chloro-6-(3-sulfinatoanilino)-1,3,5-triazin-2-yl]methyl]-2-sulfonatophenyl]diazenyl]-3-[[4-[[4-chloro-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]methyl]-2-sulfinatophenyl]diazenyl]-5-hydroxy-7-sulfinatonaphthalene-2-sulfonate;trihydroxide (PubChem CID 160820772) has the molecular formula C42H28Cl2N13Na6O19S6-3 and a molecular weight of 1420.01 g/mol. Its IUPAC name is hexasodium;4-amino-6-[[4-[[4-chloro-6-(3-sulfinatoanilino)-1,3,5-triazin-2-yl]methyl]-2-sulfonatophenyl]diazenyl]-3-[[4-[[4-chloro-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]methyl]-2-sulfinatophenyl]diazenyl]-5-hydroxy-7-sulfinatonaphthalene-2-sulfonate;trihydroxide.

Molecular Properties

Compound Namehexasodium;4-amino-6-[[4-[[4-chloro-6-(3-sulfinatoanilino)-1,3,5-triazin-2-yl]methyl]-2-sulfonatophenyl]diazenyl]-3-[[4-[[4-chloro-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]methyl]-2-sulfinatophenyl]diazenyl]-5-hydroxy-7-sulfinatonaphthalene-2-sulfonate;trihydroxide
PubChem CID160820772
Molecular FormulaC42H28Cl2N13Na6O19S6-3
Molecular Weight1420.01 g/mol
Exact Mass1417.87
IUPAC Namehexasodium;4-amino-6-[[4-[[4-chloro-6-(3-sulfinatoanilino)-1,3,5-triazin-2-yl]methyl]-2-sulfonatophenyl]diazenyl]-3-[[4-[[4-chloro-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]methyl]-2-sulfinatophenyl]diazenyl]-5-hydroxy-7-sulfinatonaphthalene-2-sulfonate;trihydroxide
SMILESNc1c(/N=N/c2ccc(Cc3nc(Cl)nc(Nc4cccc(S(=O)(=O)[O-])c4)n3)cc2[S-](=O)=O)c(S(=O)(=O)[O-])cc2cc([S-](=O)=O)c(/N=N/c3ccc(Cc4nc(Cl)nc(Nc5cccc([S-](=O)=O)c5)n4)cc3S(=O)(=O)[O-])c(O)c12.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[OH-].[OH-].[OH-]
InChIInChI=1S/C42H28Cl2N13O16S6.6Na.3H2O/c43-39-48-32(50-42(53-39)47-23-4-2-6-25(18-23)77(65,66)67)13-19-7-9-26(28(11-19)75(61)62)54-57-37-31(79(71,72)73)16-21-15-29(76(63)64)36(38(58)34(21)35(37)45)56-55-27-10-8-20(12-30(27)78(68,69)70)14-33-49-40(44)52-41(51-33)46-22-3-1-5-24(17-22)74(59)60;;;;;;;;;/h1-12,15-18,58H,13-14,45H2,(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,46,49,51,52)(H,47,48,50,53);;;;;;;3*1H2/q-3;6*+1;;;/p-6/b56-55+,57-54+;;;;;;;;;
InChIKeyQMEYXEUQPQZWAC-IZBNVRRGSA-H
XLogP-11.49
TPSA561.11 Ų
H-Bond Donors4
H-Bond Acceptors35
Rotatable Bonds18
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001420.01
LogP ≤ 5-11.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1035

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Analyze hexasodium;4-amino-6-[[4-[[4-chloro-6-(3-sulfinatoanilino)-1,3,5-triazin-2-yl]methyl]-2-sulfonatophenyl]diazenyl]-3-[[4-[[4-chloro-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]methyl]-2-sulfinatophenyl]diazenyl]-5-hydroxy-7-sulfinatonaphthalene-2-sulfonate;trihydroxide with MolForge

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Related Compounds

hexasodium;4-amino-3,6-bis[[4-[[4-chloro-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonate
CID 135461160
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
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
pentasodium;5-amino-3-[[3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-sulfonatophenyl]diazenyl]-6-[(2,5-disulfonatophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonate
CID 135755626
tetrasodium;5-amino-3-[[5-[[4-chloro-6-(3-chloro-4-methylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]diazenyl]-4-hydroxy-6-[[2-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonate
CID 139596767
oxidanium;disodium;4-amino-5-hydroxy-3,6-bis[[4-(2-methylsulfonyloxyethylsulfonyl)phenyl]diazenyl]-7-sulfinatonaphthalene-2-sulfonate
CID 158155251
tetrasodium;5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[(1-hydroxy-4,8-disulfonatonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonate;copper
CID 146157267
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
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
trisodium;5-[[4-chloro-6-(N-ethylanilino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-sulfonatophenyl)diazenyl]naphthalene-2,7-disulfonate
CID 171391243
trisodium;5-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-sulfonatophenyl)diazenyl]naphthalene-2,7-disulfonate
CID 135755743
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 hexasodium;4-amino-6-[[4-[[4-chloro-6-(3-sulfinatoanilino)-1,3,5-triazin-2-yl]methyl]-2-sulfonatophenyl]diazenyl]-3-[[4-[[4-chloro-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]methyl]-2-sulfinatophenyl]diazenyl]-5-hydroxy-7-sulfinatonaphthalene-2-sulfonate;trihydroxide?
The IUPAC name of hexasodium;4-amino-6-[[4-[[4-chloro-6-(3-sulfinatoanilino)-1,3,5-triazin-2-yl]methyl]-2-sulfonatophenyl]diazenyl]-3-[[4-[[4-chloro-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]methyl]-2-sulfinatophenyl]diazenyl]-5-hydroxy-7-sulfinatonaphthalene-2-sulfonate;trihydroxide (CID 160820772) is hexasodium;4-amino-6-[[4-[[4-chloro-6-(3-sulfinatoanilino)-1,3,5-triazin-2-yl]methyl]-2-sulfonatophenyl]diazenyl]-3-[[4-[[4-chloro-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]methyl]-2-sulfinatophenyl]diazenyl]-5-hydroxy-7-sulfinatonaphthalene-2-sulfonate;trihydroxide.
What is the SMILES notation for hexasodium;4-amino-6-[[4-[[4-chloro-6-(3-sulfinatoanilino)-1,3,5-triazin-2-yl]methyl]-2-sulfonatophenyl]diazenyl]-3-[[4-[[4-chloro-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]methyl]-2-sulfinatophenyl]diazenyl]-5-hydroxy-7-sulfinatonaphthalene-2-sulfonate;trihydroxide?
The canonical SMILES for hexasodium;4-amino-6-[[4-[[4-chloro-6-(3-sulfinatoanilino)-1,3,5-triazin-2-yl]methyl]-2-sulfonatophenyl]diazenyl]-3-[[4-[[4-chloro-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]methyl]-2-sulfinatophenyl]diazenyl]-5-hydroxy-7-sulfinatonaphthalene-2-sulfonate;trihydroxide is Nc1c(/N=N/c2ccc(Cc3nc(Cl)nc(Nc4cccc(S(=O)(=O)[O-])c4)n3)cc2[S-](=O)=O)c(S(=O)(=O)[O-])cc2cc([S-](=O)=O)c(/N=N/c3ccc(Cc4nc(Cl)nc(Nc5cccc([S-](=O)=O)c5)n4)cc3S(=O)(=O)[O-])c(O)c12.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[OH-].[OH-].[OH-].
What is the InChIKey of hexasodium;4-amino-6-[[4-[[4-chloro-6-(3-sulfinatoanilino)-1,3,5-triazin-2-yl]methyl]-2-sulfonatophenyl]diazenyl]-3-[[4-[[4-chloro-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]methyl]-2-sulfinatophenyl]diazenyl]-5-hydroxy-7-sulfinatonaphthalene-2-sulfonate;trihydroxide?
The InChIKey is QMEYXEUQPQZWAC-IZBNVRRGSA-H. The full InChI is InChI=1S/C42H28Cl2N13O16S6.6Na.3H2O/c43-39-48-32(50-42(53-39)47-23-4-2-6-25(18-23)77(65,66)67)13-19-7-9-26(28(11-19)75(61)62)54-57-37-31(79(71,72)73)16-21-15-29(76(63)64)36(38(58)34(21)35(37)45)56-55-27-10-8-20(12-30(27)78(68,69)70)14-33-49-40(44)52-41(51-33)46-22-3-1-5-24(17-22)74(59)60;;;;;;;;;/h1-12,15-18,58H,13-14,45H2,(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,46,49,51,52)(H,47,48,50,53);;;;;;;3*1H2/q-3;6*+1;;;/p-6/b56-55+,57-54+;;;;;;;;;.
What are the key properties of hexasodium;4-amino-6-[[4-[[4-chloro-6-(3-sulfinatoanilino)-1,3,5-triazin-2-yl]methyl]-2-sulfonatophenyl]diazenyl]-3-[[4-[[4-chloro-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]methyl]-2-sulfinatophenyl]diazenyl]-5-hydroxy-7-sulfinatonaphthalene-2-sulfonate;trihydroxide?
hexasodium;4-amino-6-[[4-[[4-chloro-6-(3-sulfinatoanilino)-1,3,5-triazin-2-yl]methyl]-2-sulfonatophenyl]diazenyl]-3-[[4-[[4-chloro-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]methyl]-2-sulfinatophenyl]diazenyl]-5-hydroxy-7-sulfinatonaphthalene-2-sulfonate;trihydroxide has a molecular weight of 1420.01 g/mol, XLogP of -11.49, 18 rotatable bonds, 4 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for hexasodium;4-amino-6-[[4-[[4-chloro-6-(3-sulfinatoanilino)-1,3,5-triazin-2-yl]methyl]-2-sulfonatophenyl]diazenyl]-3-[[4-[[4-chloro-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]methyl]-2-sulfinatophenyl]diazenyl]-5-hydroxy-7-sulfinatonaphthalene-2-sulfonate;trihydroxide is sourced from PubChem (CID 160820772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).