dodecasodium;4-acetamido-5-hydroxy-6-[(4-methoxy-2-sulfonatophenyl)diazenyl]-7-sulfinatooxynaphthalene-2-sulfonate;bis(4-acetamido-5-hydroxy-7-sulfinatooxy-6-[(1-sulfonatonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonate);5-hydroxy-6-[(4-methyl-2-sulfonatophenyl)diazenyl]-4-(phenoxymethylamino)-7-sulfinatooxynaphthalene-2-sulfonate

C87H60N12Na12O45S12 — CID 159803840

IUPACdodecasodium;4-acetamido-5-hydroxy-6-[(4-methoxy-2-sulfonatophenyl)diazenyl]-7-sulfinatooxynaphthalene-2-sulfonate;bis(4-acetamido-5-hydroxy-7-sulfinatooxy-6-[(1-sulfonatonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonate);5-hydroxy-6-[(4-methyl-2-sulfonatophenyl)diazenyl]-4-(phenoxymethylamino)-7-sulfinatooxynaphthalene-2-sulfonate
SMILESCC(=O)Nc1cc(S(=O)(=O)[O-])cc2cc(OS(=O)[O-])c(/N=N/c3ccc4ccccc4c3S(=O)(=O)[O-])c(O)c12.CC(=O)Nc1cc(S(=O)(=O)[O-])cc2cc(OS(=O)[O-])c(/N=N/c3ccc4ccccc4c3S(=O)(=O)[O-])c(O)c12.COc1ccc(/N=N/c2c(OS(=O)[O-])cc3cc(S(=O)(=O)[O-])cc(NC(C)=O)c3c2O)c(S(=O)(=O)[O-])c1.Cc1ccc(/N=N/c2c(OS(=O)[O-])cc3cc(S(=O)(=O)[O-])cc(NCOc4ccccc4)c3c2O)c(S(=O)(=O)[O-])c1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C24H21N3O11S3.2C22H17N3O11S3.C19H17N3O12S3.12Na/c1-14-7-8-18(21(9-14)41(34,35)36)26-27-23-20(38-39(29)30)11-15-10-17(40(31,32)33)12-19(22(15)24(23)28)25-13-37-16-5-3-2-4-6-16;2*1-11(26)23-17-10-14(38(30,31)32)8-13-9-18(36-37(28)29)20(21(27)19(13)17)25-24-16-7-6-12-4-2-3-5-15(12)22(16)39(33,34)35;1-9(23)20-14-8-12(36(27,28)29)5-10-6-15(34-35(25)26)18(19(24)17(10)14)22-21-13-4-3-11(33-2)7-16(13)37(30,31)32;;;;;;;;;;;;/h2-12,25,28H,13H2,1H3,(H,29,30)(H,31,32,33)(H,34,35,36);2*2-10,27H,1H3,(H,23,26)(H,28,29)(H,30,31,32)(H,33,34,35);3-8,24H,1-2H3,(H,20,23)(H,25,26)(H,27,28,29)(H,30,31,32);;;;;;;;;;;;/q;;;;12*+1/p-12/b27-26+;2*25-24+;22-21+;;;;;;;;;;;;
InChIKeyNKDCSAXHFDHLOT-OEGBWDLDSA-B
MW2654.16 g/mol
LogP-24.24
Rot. Bonds32

About dodecasodium;4-acetamido-5-hydroxy-6-[(4-methoxy-2-sulfonatophenyl)diazenyl]-7-sulfinatooxynaphthalene-2-sulfonate;bis(4-acetamido-5-hydroxy-7-sulfinatooxy-6-[(1-sulfonatonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonate);5-hydroxy-6-[(4-methyl-2-sulfonatophenyl)diazenyl]-4-(phenoxymethylamino)-7-sulfinatooxynaphthalene-2-sulfonate

dodecasodium;4-acetamido-5-hydroxy-6-[(4-methoxy-2-sulfonatophenyl)diazenyl]-7-sulfinatooxynaphthalene-2-sulfonate;bis(4-acetamido-5-hydroxy-7-sulfinatooxy-6-[(1-sulfonatonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonate);5-hydroxy-6-[(4-methyl-2-sulfonatophenyl)diazenyl]-4-(phenoxymethylamino)-7-sulfinatooxynaphthalene-2-sulfonate (PubChem CID 159803840) has the molecular formula C87H60N12Na12O45S12 and a molecular weight of 2654.16 g/mol. Its IUPAC name is dodecasodium;4-acetamido-5-hydroxy-6-[(4-methoxy-2-sulfonatophenyl)diazenyl]-7-sulfinatooxynaphthalene-2-sulfonate;bis(4-acetamido-5-hydroxy-7-sulfinatooxy-6-[(1-sulfonatonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonate);5-hydroxy-6-[(4-methyl-2-sulfonatophenyl)diazenyl]-4-(phenoxymethylamino)-7-sulfinatooxynaphthalene-2-sulfonate.

Molecular Properties

Compound Namedodecasodium;4-acetamido-5-hydroxy-6-[(4-methoxy-2-sulfonatophenyl)diazenyl]-7-sulfinatooxynaphthalene-2-sulfonate;bis(4-acetamido-5-hydroxy-7-sulfinatooxy-6-[(1-sulfonatonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonate);5-hydroxy-6-[(4-methyl-2-sulfonatophenyl)diazenyl]-4-(phenoxymethylamino)-7-sulfinatooxynaphthalene-2-sulfonate
PubChem CID159803840
Molecular FormulaC87H60N12Na12O45S12
Molecular Weight2654.16 g/mol
Exact Mass2651.82
IUPAC Namedodecasodium;4-acetamido-5-hydroxy-6-[(4-methoxy-2-sulfonatophenyl)diazenyl]-7-sulfinatooxynaphthalene-2-sulfonate;bis(4-acetamido-5-hydroxy-7-sulfinatooxy-6-[(1-sulfonatonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonate);5-hydroxy-6-[(4-methyl-2-sulfonatophenyl)diazenyl]-4-(phenoxymethylamino)-7-sulfinatooxynaphthalene-2-sulfonate
SMILESCC(=O)Nc1cc(S(=O)(=O)[O-])cc2cc(OS(=O)[O-])c(/N=N/c3ccc4ccccc4c3S(=O)(=O)[O-])c(O)c12.CC(=O)Nc1cc(S(=O)(=O)[O-])cc2cc(OS(=O)[O-])c(/N=N/c3ccc4ccccc4c3S(=O)(=O)[O-])c(O)c12.COc1ccc(/N=N/c2c(OS(=O)[O-])cc3cc(S(=O)(=O)[O-])cc(NC(C)=O)c3c2O)c(S(=O)(=O)[O-])c1.Cc1ccc(/N=N/c2c(OS(=O)[O-])cc3cc(S(=O)(=O)[O-])cc(NCOc4ccccc4)c3c2O)c(S(=O)(=O)[O-])c1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C24H21N3O11S3.2C22H17N3O11S3.C19H17N3O12S3.12Na/c1-14-7-8-18(21(9-14)41(34,35)36)26-27-23-20(38-39(29)30)11-15-10-17(40(31,32)33)12-19(22(15)24(23)28)25-13-37-16-5-3-2-4-6-16;2*1-11(26)23-17-10-14(38(30,31)32)8-13-9-18(36-37(28)29)20(21(27)19(13)17)25-24-16-7-6-12-4-2-3-5-15(12)22(16)39(33,34)35;1-9(23)20-14-8-12(36(27,28)29)5-10-6-15(34-35(25)26)18(19(24)17(10)14)22-21-13-4-3-11(33-2)7-16(13)37(30,31)32;;;;;;;;;;;;/h2-12,25,28H,13H2,1H3,(H,29,30)(H,31,32,33)(H,34,35,36);2*2-10,27H,1H3,(H,23,26)(H,28,29)(H,30,31,32)(H,33,34,35);3-8,24H,1-2H3,(H,20,23)(H,25,26)(H,27,28,29)(H,30,31,32);;;;;;;;;;;;/q;;;;12*+1/p-12/b27-26+;2*25-24+;22-21+;;;;;;;;;;;;
InChIKeyNKDCSAXHFDHLOT-OEGBWDLDSA-B
XLogP-24.24
TPSA952.63 Ų
H-Bond Donors8
H-Bond Acceptors54
Rotatable Bonds32
Heavy Atoms168
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002654.16
LogP ≤ 5-24.24
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1054

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze dodecasodium;4-acetamido-5-hydroxy-6-[(4-methoxy-2-sulfonatophenyl)diazenyl]-7-sulfinatooxynaphthalene-2-sulfonate;bis(4-acetamido-5-hydroxy-7-sulfinatooxy-6-[(1-sulfonatonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonate);5-hydroxy-6-[(4-methyl-2-sulfonatophenyl)diazenyl]-4-(phenoxymethylamino)-7-sulfinatooxynaphthalene-2-sulfonate with MolForge

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Related Compounds

5-[[4-(ethylamino)-6-methyl-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(1-sulfonatonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonate
CID 135787838
decasodium;5-acetamido-3-[[4-[(4-ethylsulfonylphenyl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonate;tris(5-acetamido-3-[[4-[(4-ethylsulfonylphenyl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonate);5-acetamido-4-hydroxy-3-[[2-methoxy-5-methyl-4-[[4-[(4-methylphenyl)methylsulfonyl]phenyl]diazenyl]phenyl]diazenyl]naphthalene-2,7-disulfonate
CID 159562055
5-acetamido-3-[(4-acetamidophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonate
CID 5181158
trisodium;5-acetamido-4-hydroxy-3-[[4-methoxy-3-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonate
CID 135755609
4-acetamido-5-hydroxy-6-[(4-methoxy-2-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;4-benzamido-5-hydroxy-6-[(4-methyl-2-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;4-benzamido-5-hydroxy-6-[(2-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;2-[[8-[[4-(4-carboxyanilino)-6-methoxy-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzoic acid;2-[[4-[[7-[(2-carboxyphenyl)diazenyl]-8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzoic acid
CID 158185721
disodium;4-hydroxy-5-[(4-methylphenyl)sulfonylamino]-3-phenyldiazenylnaphthalene-2,7-disulfonate
CID 137265793
trisodium;4-acetamido-6-[[2-methoxy-5-methyl-4-[(4-nitro-2-sulfonatophenyl)diazenyl]phenyl]diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate
CID 170845985
N-[8-hydroxy-7-[(2-methoxyphenyl)diazenyl]-3-methylnaphthalen-1-yl]acetamide
CID 136634815
octasodium;5-acetamido-3-[[2,5-dimethoxy-4-[[4-[(4-methylphenyl)methylsulfonyl]phenyl]diazenyl]phenyl]diazenyl]-4-hydroxy-7H-naphthalen-7-ide-2-sulfonate;tris(5-acetamido-3-[[4-[(4-ethylsulfonylphenyl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxy-7H-naphthalen-7-ide-2-sulfonate);tetrakis(sulfur trioxide)
CID 159326984
bis(2-[(3-carboxy-2-oxidonaphthalen-1-yl)diazenyl]-5-methylbenzenesulfonate);methane
CID 167712727
disodium;5-amino-4-hydroxy-8-[(4-methoxy-2-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate
CID 140667056
disodium;2-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-[(4-sulfonatophenyl)diazenyl]benzenesulfonate
CID 20170

Frequently Asked Questions

What is the IUPAC name of dodecasodium;4-acetamido-5-hydroxy-6-[(4-methoxy-2-sulfonatophenyl)diazenyl]-7-sulfinatooxynaphthalene-2-sulfonate;bis(4-acetamido-5-hydroxy-7-sulfinatooxy-6-[(1-sulfonatonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonate);5-hydroxy-6-[(4-methyl-2-sulfonatophenyl)diazenyl]-4-(phenoxymethylamino)-7-sulfinatooxynaphthalene-2-sulfonate?
The IUPAC name of dodecasodium;4-acetamido-5-hydroxy-6-[(4-methoxy-2-sulfonatophenyl)diazenyl]-7-sulfinatooxynaphthalene-2-sulfonate;bis(4-acetamido-5-hydroxy-7-sulfinatooxy-6-[(1-sulfonatonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonate);5-hydroxy-6-[(4-methyl-2-sulfonatophenyl)diazenyl]-4-(phenoxymethylamino)-7-sulfinatooxynaphthalene-2-sulfonate (CID 159803840) is dodecasodium;4-acetamido-5-hydroxy-6-[(4-methoxy-2-sulfonatophenyl)diazenyl]-7-sulfinatooxynaphthalene-2-sulfonate;bis(4-acetamido-5-hydroxy-7-sulfinatooxy-6-[(1-sulfonatonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonate);5-hydroxy-6-[(4-methyl-2-sulfonatophenyl)diazenyl]-4-(phenoxymethylamino)-7-sulfinatooxynaphthalene-2-sulfonate.
What is the SMILES notation for dodecasodium;4-acetamido-5-hydroxy-6-[(4-methoxy-2-sulfonatophenyl)diazenyl]-7-sulfinatooxynaphthalene-2-sulfonate;bis(4-acetamido-5-hydroxy-7-sulfinatooxy-6-[(1-sulfonatonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonate);5-hydroxy-6-[(4-methyl-2-sulfonatophenyl)diazenyl]-4-(phenoxymethylamino)-7-sulfinatooxynaphthalene-2-sulfonate?
The canonical SMILES for dodecasodium;4-acetamido-5-hydroxy-6-[(4-methoxy-2-sulfonatophenyl)diazenyl]-7-sulfinatooxynaphthalene-2-sulfonate;bis(4-acetamido-5-hydroxy-7-sulfinatooxy-6-[(1-sulfonatonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonate);5-hydroxy-6-[(4-methyl-2-sulfonatophenyl)diazenyl]-4-(phenoxymethylamino)-7-sulfinatooxynaphthalene-2-sulfonate is CC(=O)Nc1cc(S(=O)(=O)[O-])cc2cc(OS(=O)[O-])c(/N=N/c3ccc4ccccc4c3S(=O)(=O)[O-])c(O)c12.CC(=O)Nc1cc(S(=O)(=O)[O-])cc2cc(OS(=O)[O-])c(/N=N/c3ccc4ccccc4c3S(=O)(=O)[O-])c(O)c12.COc1ccc(/N=N/c2c(OS(=O)[O-])cc3cc(S(=O)(=O)[O-])cc(NC(C)=O)c3c2O)c(S(=O)(=O)[O-])c1.Cc1ccc(/N=N/c2c(OS(=O)[O-])cc3cc(S(=O)(=O)[O-])cc(NCOc4ccccc4)c3c2O)c(S(=O)(=O)[O-])c1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of dodecasodium;4-acetamido-5-hydroxy-6-[(4-methoxy-2-sulfonatophenyl)diazenyl]-7-sulfinatooxynaphthalene-2-sulfonate;bis(4-acetamido-5-hydroxy-7-sulfinatooxy-6-[(1-sulfonatonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonate);5-hydroxy-6-[(4-methyl-2-sulfonatophenyl)diazenyl]-4-(phenoxymethylamino)-7-sulfinatooxynaphthalene-2-sulfonate?
The InChIKey is NKDCSAXHFDHLOT-OEGBWDLDSA-B. The full InChI is InChI=1S/C24H21N3O11S3.2C22H17N3O11S3.C19H17N3O12S3.12Na/c1-14-7-8-18(21(9-14)41(34,35)36)26-27-23-20(38-39(29)30)11-15-10-17(40(31,32)33)12-19(22(15)24(23)28)25-13-37-16-5-3-2-4-6-16;2*1-11(26)23-17-10-14(38(30,31)32)8-13-9-18(36-37(28)29)20(21(27)19(13)17)25-24-16-7-6-12-4-2-3-5-15(12)22(16)39(33,34)35;1-9(23)20-14-8-12(36(27,28)29)5-10-6-15(34-35(25)26)18(19(24)17(10)14)22-21-13-4-3-11(33-2)7-16(13)37(30,31)32;;;;;;;;;;;;/h2-12,25,28H,13H2,1H3,(H,29,30)(H,31,32,33)(H,34,35,36);2*2-10,27H,1H3,(H,23,26)(H,28,29)(H,30,31,32)(H,33,34,35);3-8,24H,1-2H3,(H,20,23)(H,25,26)(H,27,28,29)(H,30,31,32);;;;;;;;;;;;/q;;;;12*+1/p-12/b27-26+;2*25-24+;22-21+;;;;;;;;;;;;.
What are the key properties of dodecasodium;4-acetamido-5-hydroxy-6-[(4-methoxy-2-sulfonatophenyl)diazenyl]-7-sulfinatooxynaphthalene-2-sulfonate;bis(4-acetamido-5-hydroxy-7-sulfinatooxy-6-[(1-sulfonatonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonate);5-hydroxy-6-[(4-methyl-2-sulfonatophenyl)diazenyl]-4-(phenoxymethylamino)-7-sulfinatooxynaphthalene-2-sulfonate?
dodecasodium;4-acetamido-5-hydroxy-6-[(4-methoxy-2-sulfonatophenyl)diazenyl]-7-sulfinatooxynaphthalene-2-sulfonate;bis(4-acetamido-5-hydroxy-7-sulfinatooxy-6-[(1-sulfonatonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonate);5-hydroxy-6-[(4-methyl-2-sulfonatophenyl)diazenyl]-4-(phenoxymethylamino)-7-sulfinatooxynaphthalene-2-sulfonate has a molecular weight of 2654.16 g/mol, XLogP of -24.24, 32 rotatable bonds, 8 hydrogen bond donors, and 54 hydrogen bond acceptors.
Where does this data come from?
All data for dodecasodium;4-acetamido-5-hydroxy-6-[(4-methoxy-2-sulfonatophenyl)diazenyl]-7-sulfinatooxynaphthalene-2-sulfonate;bis(4-acetamido-5-hydroxy-7-sulfinatooxy-6-[(1-sulfonatonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonate);5-hydroxy-6-[(4-methyl-2-sulfonatophenyl)diazenyl]-4-(phenoxymethylamino)-7-sulfinatooxynaphthalene-2-sulfonate is sourced from PubChem (CID 159803840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).