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

C46H24Cl2N14Na6O18S4 — CID 136705280

IUPAChexasodium;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
SMILESO=C([O-])c1ccc(/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])cc(/N=c4/nc(Nc5ccc(Nc6nc(Cl)[nH]/c(=N/c7cc(S(=O)(=O)[O-])cc8cc(S(=O)(=O)O)c(/N=N/c9ccc(C(=O)[O-])cc9)c([O-])c78)n6)cc5)nc(Cl)[nH]4)c3c2[O-])cc1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C46H30Cl2N14O18S4.6Na/c47-41-53-43(57-45(55-41)51-29-17-27(81(69,70)71)13-21-15-31(83(75,76)77)35(37(63)33(21)29)61-59-25-5-1-19(2-6-25)39(65)66)49-23-9-11-24(12-10-23)50-44-54-42(48)56-46(58-44)52-30-18-28(82(72,73)74)14-22-16-32(84(78,79)80)36(38(64)34(22)30)62-60-26-7-3-20(4-8-26)40(67)68;;;;;;/h1-18,63-64H,(H,65,66)(H,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)(H2,49,51,53,55,57)(H2,50,52,54,56,58);;;;;;/q;6*+1/p-6/b61-59+,62-60+;;;;;;
InChIKeyLATBVWVHCXWBOR-AQBRTFBSSA-H
MW1397.89 g/mol
LogP-14.48
Rot. Bonds16

About 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

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 (PubChem CID 136705280) has the molecular formula C46H24Cl2N14Na6O18S4 and a molecular weight of 1397.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namehexasodium;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
PubChem CID136705280
Molecular FormulaC46H24Cl2N14Na6O18S4
Molecular Weight1397.89 g/mol
Exact Mass1395.90
IUPAC Namehexasodium;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
SMILESO=C([O-])c1ccc(/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])cc(/N=c4/nc(Nc5ccc(Nc6nc(Cl)[nH]/c(=N/c7cc(S(=O)(=O)[O-])cc8cc(S(=O)(=O)O)c(/N=N/c9ccc(C(=O)[O-])cc9)c([O-])c78)n6)cc5)nc(Cl)[nH]4)c3c2[O-])cc1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C46H30Cl2N14O18S4.6Na/c47-41-53-43(57-45(55-41)51-29-17-27(81(69,70)71)13-21-15-31(83(75,76)77)35(37(63)33(21)29)61-59-25-5-1-19(2-6-25)39(65)66)49-23-9-11-24(12-10-23)50-44-54-42(48)56-46(58-44)52-30-18-28(82(72,73)74)14-22-16-32(84(78,79)80)36(38(64)34(22)30)62-60-26-7-3-20(4-8-26)40(67)68;;;;;;/h1-18,63-64H,(H,65,66)(H,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)(H2,49,51,53,55,57)(H2,50,52,54,56,58);;;;;;/q;6*+1/p-6/b61-59+,62-60+;;;;;;
InChIKeyLATBVWVHCXWBOR-AQBRTFBSSA-H
XLogP-14.48
TPSA530.88 Ų
H-Bond Donors6
H-Bond Acceptors28
Rotatable Bonds16
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001397.89
LogP ≤ 5-14.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1028

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 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 with MolForge

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Related Compounds

disodium;4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-6-[(4-methoxyphenyl)diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate
CID 102269320
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
disodium;4-(4,6-dichloro-1,3,5-triazin-2-yl)-6-[(4-methoxyphenyl)diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate
CID 102047005
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
disodium;2-[(4-chlorophenyl)diazenyl]-3,6-disulfonaphthalene-1,8-diolate
CID 101234625
disodium;4-hydroxy-5-oxido-6-phenyldiazenyl-7-sulfonaphthalene-2-sulfonate
CID 170839401
5-[[6-chloro-4-[4-(2-sulfoethylsulfonyl)anilino]-1H-1,3,5-triazin-2-ylidene]amino]-2-[(E)-2-[4-[[6-chloro-4-[4-(2-sulfoethylsulfonyl)anilino]-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 136676324
disodium;4-amino-6-[[4-[(2,4-diaminophenyl)diazenyl]phenyl]diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate
CID 102269739
pentasodium;2-[[6-[[4-chloro-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]-4-methoxy-5-[[2-sulfonato-4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]benzenesulfonate
CID 102374743
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
disodium;5-[[4-(4-aminobenzoyl)imino-6-[4-[[6-chloro-4-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1H-1,3,5-triazin-2-ylidene]amino]-3-sulfonatophenyl]imino-1,3,5-triazinan-2-ylidene]amino]-2-[[6-chloro-4-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1H-1,3,5-triazin-2-ylidene]amino]benzenesulfonate
CID 136862820
disodium;8-amino-2-[[4-[4-[(4-anilino-2-oxidophenyl)diazenyl]anilino]phenyl]diazenyl]-3,6-disulfonaphthalen-1-olate
CID 170840775

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C([O-])c1ccc(/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])cc(/N=c4/nc(Nc5ccc(Nc6nc(Cl)[nH]/c(=N/c7cc(S(=O)(=O)[O-])cc8cc(S(=O)(=O)O)c(/N=N/c9ccc(C(=O)[O-])cc9)c([O-])c78)n6)cc5)nc(Cl)[nH]4)c3c2[O-])cc1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of 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?
The InChIKey is LATBVWVHCXWBOR-AQBRTFBSSA-H. The full InChI is InChI=1S/C46H30Cl2N14O18S4.6Na/c47-41-53-43(57-45(55-41)51-29-17-27(81(69,70)71)13-21-15-31(83(75,76)77)35(37(63)33(21)29)61-59-25-5-1-19(2-6-25)39(65)66)49-23-9-11-24(12-10-23)50-44-54-42(48)56-46(58-44)52-30-18-28(82(72,73)74)14-22-16-32(84(78,79)80)36(38(64)34(22)30)62-60-26-7-3-20(4-8-26)40(67)68;;;;;;/h1-18,63-64H,(H,65,66)(H,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)(H2,49,51,53,55,57)(H2,50,52,54,56,58);;;;;;/q;6*+1/p-6/b61-59+,62-60+;;;;;;.
What are the key properties of 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?
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 has a molecular weight of 1397.89 g/mol, XLogP of -14.48, 16 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 136705280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).