tetrasodium;4-[(4,6-dichloro-1H-1,3,5-triazin-2-ylidene)amino]-6-[[4-[4-[[8-[(4,6-dichloro-1H-1,3,5-triazin-2-ylidene)amino]-1-oxido-3-sulfo-6-sulfonatonaphthalen-2-yl]diazenyl]-3-propoxyphenyl]-2-propoxyphenyl]diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate

C44H30Cl4N12Na4O16S4 — CID 136859082

IUPACtetrasodium;4-[(4,6-dichloro-1H-1,3,5-triazin-2-ylidene)amino]-6-[[4-[4-[[8-[(4,6-dichloro-1H-1,3,5-triazin-2-ylidene)amino]-1-oxido-3-sulfo-6-sulfonatonaphthalen-2-yl]diazenyl]-3-propoxyphenyl]-2-propoxyphenyl]diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate
SMILESCCCOc1cc(-c2ccc(/N=N/c3c(S(=O)(=O)O)cc4cc(S(=O)(=O)[O-])cc(/N=c5\nc(Cl)nc(Cl)[nH]5)c4c3[O-])c(OCCC)c2)ccc1/N=N/c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])cc(/N=c3/nc(Cl)nc(Cl)[nH]3)c2c1[O-].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C44H34Cl4N12O16S4.4Na/c1-3-9-75-29-13-19(5-7-25(29)57-59-35-31(79(69,70)71)15-21-11-23(77(63,64)65)17-27(33(21)37(35)61)49-43-53-39(45)51-40(46)54-43)20-6-8-26(30(14-20)76-10-4-2)58-60-36-32(80(72,73)74)16-22-12-24(78(66,67)68)18-28(34(22)38(36)62)50-44-55-41(47)52-42(48)56-44;;;;/h5-8,11-18,61-62H,3-4,9-10H2,1-2H3,(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,49,51,53,54)(H,50,52,55,56);;;;/q;4*+1/p-4/b59-57+,60-58+;;;;
InChIKeyUWNDPXPWENPGNR-GHIAMERMSA-J
MW1344.83 g/mol
LogP-4.15
Rot. Bonds17

About tetrasodium;4-[(4,6-dichloro-1H-1,3,5-triazin-2-ylidene)amino]-6-[[4-[4-[[8-[(4,6-dichloro-1H-1,3,5-triazin-2-ylidene)amino]-1-oxido-3-sulfo-6-sulfonatonaphthalen-2-yl]diazenyl]-3-propoxyphenyl]-2-propoxyphenyl]diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate

tetrasodium;4-[(4,6-dichloro-1H-1,3,5-triazin-2-ylidene)amino]-6-[[4-[4-[[8-[(4,6-dichloro-1H-1,3,5-triazin-2-ylidene)amino]-1-oxido-3-sulfo-6-sulfonatonaphthalen-2-yl]diazenyl]-3-propoxyphenyl]-2-propoxyphenyl]diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate (PubChem CID 136859082) has the molecular formula C44H30Cl4N12Na4O16S4 and a molecular weight of 1344.83 g/mol. Its IUPAC name is tetrasodium;4-[(4,6-dichloro-1H-1,3,5-triazin-2-ylidene)amino]-6-[[4-[4-[[8-[(4,6-dichloro-1H-1,3,5-triazin-2-ylidene)amino]-1-oxido-3-sulfo-6-sulfonatonaphthalen-2-yl]diazenyl]-3-propoxyphenyl]-2-propoxyphenyl]diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate.

Molecular Properties

Compound Nametetrasodium;4-[(4,6-dichloro-1H-1,3,5-triazin-2-ylidene)amino]-6-[[4-[4-[[8-[(4,6-dichloro-1H-1,3,5-triazin-2-ylidene)amino]-1-oxido-3-sulfo-6-sulfonatonaphthalen-2-yl]diazenyl]-3-propoxyphenyl]-2-propoxyphenyl]diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate
PubChem CID136859082
Molecular FormulaC44H30Cl4N12Na4O16S4
Molecular Weight1344.83 g/mol
Exact Mass1341.91
IUPAC Nametetrasodium;4-[(4,6-dichloro-1H-1,3,5-triazin-2-ylidene)amino]-6-[[4-[4-[[8-[(4,6-dichloro-1H-1,3,5-triazin-2-ylidene)amino]-1-oxido-3-sulfo-6-sulfonatonaphthalen-2-yl]diazenyl]-3-propoxyphenyl]-2-propoxyphenyl]diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate
SMILESCCCOc1cc(-c2ccc(/N=N/c3c(S(=O)(=O)O)cc4cc(S(=O)(=O)[O-])cc(/N=c5\nc(Cl)nc(Cl)[nH]5)c4c3[O-])c(OCCC)c2)ccc1/N=N/c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])cc(/N=c3/nc(Cl)nc(Cl)[nH]3)c2c1[O-].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C44H34Cl4N12O16S4.4Na/c1-3-9-75-29-13-19(5-7-25(29)57-59-35-31(79(69,70)71)15-21-11-23(77(63,64)65)17-27(33(21)37(35)61)49-43-53-39(45)51-40(46)54-43)20-6-8-26(30(14-20)76-10-4-2)58-60-36-32(80(72,73)74)16-22-12-24(78(66,67)68)18-28(34(22)38(36)62)50-44-55-41(47)52-42(48)56-44;;;;/h5-8,11-18,61-62H,3-4,9-10H2,1-2H3,(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,49,51,53,54)(H,50,52,55,56);;;;/q;4*+1/p-4/b59-57+,60-58+;;;;
InChIKeyUWNDPXPWENPGNR-GHIAMERMSA-J
XLogP-4.15
TPSA445.02 Ų
H-Bond Donors4
H-Bond Acceptors24
Rotatable Bonds17
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001344.83
LogP ≤ 5-4.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1024

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 tetrasodium;4-[(4,6-dichloro-1H-1,3,5-triazin-2-ylidene)amino]-6-[[4-[4-[[8-[(4,6-dichloro-1H-1,3,5-triazin-2-ylidene)amino]-1-oxido-3-sulfo-6-sulfonatonaphthalen-2-yl]diazenyl]-3-propoxyphenyl]-2-propoxyphenyl]diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate with MolForge

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Related Compounds

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
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-[(4,6-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
6-amino-3-[[4-[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-3-propoxyphenyl]-2-propoxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 135921024
disodium;4-(4,6-dichloro-1,3,5-triazin-2-yl)-6-[(4-methoxyphenyl)diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate
CID 102047005
disodium;4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-6-[(4-methoxyphenyl)diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate
CID 102269320
hexasodium;2-[[8-[[4-[3-[4-[3-[[4-[[7-[(2-carboxylatophenyl)diazenyl]-8-oxido-6-sulfo-3-sulfonatonaphthalen-1-yl]amino]-6-chloro-1,3,5-triazin-2-yl]amino]propoxy]butoxy]propylamino]-6-chloro-1,3,5-triazin-2-yl]amino]-1-oxido-3-sulfo-6-sulfonatonaphthalen-2-yl]diazenyl]benzoate
CID 101151132
trisodium;4-[[4-chloro-6-(N-ethylanilino)-1,3,5-triazin-2-yl]amino]-6-[(4-methyl-2-sulfonatophenyl)diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate
CID 102090542
hexasodium;7-[[4-[[8-[[6-chloro-4-[3-(2-sulfooxyethylsulfonyl)phenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]-1-oxido-3,6-disulfonatonaphthalen-2-yl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,3,6-trisulfonate
CID 136722864
tetrasodium;3-[[4-[4-[(1,8-dihydroxy-3,6-disulfonatonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonate
CID 20174
tetrasodium;5-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]-3-[(5-nitro-2-oxidophenyl)diazenyl]-4-oxidonaphthalene-2,7-disulfonate;4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]-6-[(5-nitro-2-oxidophenyl)diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate;cobalt(3+)
CID 170845052
trisodium;2-[(2-oxido-5-sulfophenyl)diazenyl]-3,6-disulfonaphthalene-1,8-diolate
CID 102060012

Frequently Asked Questions

What is the IUPAC name of tetrasodium;4-[(4,6-dichloro-1H-1,3,5-triazin-2-ylidene)amino]-6-[[4-[4-[[8-[(4,6-dichloro-1H-1,3,5-triazin-2-ylidene)amino]-1-oxido-3-sulfo-6-sulfonatonaphthalen-2-yl]diazenyl]-3-propoxyphenyl]-2-propoxyphenyl]diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate?
The IUPAC name of tetrasodium;4-[(4,6-dichloro-1H-1,3,5-triazin-2-ylidene)amino]-6-[[4-[4-[[8-[(4,6-dichloro-1H-1,3,5-triazin-2-ylidene)amino]-1-oxido-3-sulfo-6-sulfonatonaphthalen-2-yl]diazenyl]-3-propoxyphenyl]-2-propoxyphenyl]diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate (CID 136859082) is tetrasodium;4-[(4,6-dichloro-1H-1,3,5-triazin-2-ylidene)amino]-6-[[4-[4-[[8-[(4,6-dichloro-1H-1,3,5-triazin-2-ylidene)amino]-1-oxido-3-sulfo-6-sulfonatonaphthalen-2-yl]diazenyl]-3-propoxyphenyl]-2-propoxyphenyl]diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate.
What is the SMILES notation for tetrasodium;4-[(4,6-dichloro-1H-1,3,5-triazin-2-ylidene)amino]-6-[[4-[4-[[8-[(4,6-dichloro-1H-1,3,5-triazin-2-ylidene)amino]-1-oxido-3-sulfo-6-sulfonatonaphthalen-2-yl]diazenyl]-3-propoxyphenyl]-2-propoxyphenyl]diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate?
The canonical SMILES for tetrasodium;4-[(4,6-dichloro-1H-1,3,5-triazin-2-ylidene)amino]-6-[[4-[4-[[8-[(4,6-dichloro-1H-1,3,5-triazin-2-ylidene)amino]-1-oxido-3-sulfo-6-sulfonatonaphthalen-2-yl]diazenyl]-3-propoxyphenyl]-2-propoxyphenyl]diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate is CCCOc1cc(-c2ccc(/N=N/c3c(S(=O)(=O)O)cc4cc(S(=O)(=O)[O-])cc(/N=c5\nc(Cl)nc(Cl)[nH]5)c4c3[O-])c(OCCC)c2)ccc1/N=N/c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])cc(/N=c3/nc(Cl)nc(Cl)[nH]3)c2c1[O-].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium;4-[(4,6-dichloro-1H-1,3,5-triazin-2-ylidene)amino]-6-[[4-[4-[[8-[(4,6-dichloro-1H-1,3,5-triazin-2-ylidene)amino]-1-oxido-3-sulfo-6-sulfonatonaphthalen-2-yl]diazenyl]-3-propoxyphenyl]-2-propoxyphenyl]diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate?
The InChIKey is UWNDPXPWENPGNR-GHIAMERMSA-J. The full InChI is InChI=1S/C44H34Cl4N12O16S4.4Na/c1-3-9-75-29-13-19(5-7-25(29)57-59-35-31(79(69,70)71)15-21-11-23(77(63,64)65)17-27(33(21)37(35)61)49-43-53-39(45)51-40(46)54-43)20-6-8-26(30(14-20)76-10-4-2)58-60-36-32(80(72,73)74)16-22-12-24(78(66,67)68)18-28(34(22)38(36)62)50-44-55-41(47)52-42(48)56-44;;;;/h5-8,11-18,61-62H,3-4,9-10H2,1-2H3,(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,49,51,53,54)(H,50,52,55,56);;;;/q;4*+1/p-4/b59-57+,60-58+;;;;.
What are the key properties of tetrasodium;4-[(4,6-dichloro-1H-1,3,5-triazin-2-ylidene)amino]-6-[[4-[4-[[8-[(4,6-dichloro-1H-1,3,5-triazin-2-ylidene)amino]-1-oxido-3-sulfo-6-sulfonatonaphthalen-2-yl]diazenyl]-3-propoxyphenyl]-2-propoxyphenyl]diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate?
tetrasodium;4-[(4,6-dichloro-1H-1,3,5-triazin-2-ylidene)amino]-6-[[4-[4-[[8-[(4,6-dichloro-1H-1,3,5-triazin-2-ylidene)amino]-1-oxido-3-sulfo-6-sulfonatonaphthalen-2-yl]diazenyl]-3-propoxyphenyl]-2-propoxyphenyl]diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate has a molecular weight of 1344.83 g/mol, XLogP of -4.15, 17 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;4-[(4,6-dichloro-1H-1,3,5-triazin-2-ylidene)amino]-6-[[4-[4-[[8-[(4,6-dichloro-1H-1,3,5-triazin-2-ylidene)amino]-1-oxido-3-sulfo-6-sulfonatonaphthalen-2-yl]diazenyl]-3-propoxyphenyl]-2-propoxyphenyl]diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate is sourced from PubChem (CID 136859082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).