trisodium;5-[[7-[[2-amino-4-(2-hydroxyethylamino)phenyl]diazenyl]-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]-2-[4-[[7-[[2-amino-4-(2-hydroxyethylamino)phenyl]diazenyl]-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]anilino]benzenesulfonate

C48H40N13Na3O13S3 — CID 102269763

IUPACtrisodium;5-[[7-[[2-amino-4-(2-hydroxyethylamino)phenyl]diazenyl]-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]-2-[4-[[7-[[2-amino-4-(2-hydroxyethylamino)phenyl]diazenyl]-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]anilino]benzenesulfonate
SMILESNc1cc(NCCO)ccc1/N=N/c1ccc2cc(S(=O)(=O)O)c(/N=N/c3ccc(Nc4ccc(/N=N/c5c(S(=O)(=O)O)cc6ccc(/N=N/c7ccc(NCCO)cc7N)cc6c5[O-])cc4S(=O)(=O)[O-])cc3)c([O-])c2c1.[Na+].[Na+].[Na+]
InChIInChI=1S/C48H43N13O13S3.3Na/c49-37-23-30(51-15-17-62)9-12-39(37)58-55-32-3-1-26-19-43(76(69,70)71)45(47(64)35(26)21-32)60-54-29-7-5-28(6-8-29)53-41-14-11-34(25-42(41)75(66,67)68)57-61-46-44(77(72,73)74)20-27-2-4-33(22-36(27)48(46)65)56-59-40-13-10-31(24-38(40)50)52-16-18-63;;;/h1-14,19-25,51-53,62-65H,15-18,49-50H2,(H,66,67,68)(H,69,70,71)(H,72,73,74);;;/q;3*+1/p-3/b58-55+,59-56+,60-54+,61-57+;;;
InChIKeyZCLZGAIIRSGUNH-LPLFZKLSSA-K
MW1172.10 g/mol
LogP-0.07
Rot. Bonds19

About trisodium;5-[[7-[[2-amino-4-(2-hydroxyethylamino)phenyl]diazenyl]-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]-2-[4-[[7-[[2-amino-4-(2-hydroxyethylamino)phenyl]diazenyl]-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]anilino]benzenesulfonate

trisodium;5-[[7-[[2-amino-4-(2-hydroxyethylamino)phenyl]diazenyl]-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]-2-[4-[[7-[[2-amino-4-(2-hydroxyethylamino)phenyl]diazenyl]-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]anilino]benzenesulfonate (PubChem CID 102269763) has the molecular formula C48H40N13Na3O13S3 and a molecular weight of 1172.10 g/mol. Its IUPAC name is trisodium;5-[[7-[[2-amino-4-(2-hydroxyethylamino)phenyl]diazenyl]-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]-2-[4-[[7-[[2-amino-4-(2-hydroxyethylamino)phenyl]diazenyl]-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]anilino]benzenesulfonate.

Molecular Properties

Compound Nametrisodium;5-[[7-[[2-amino-4-(2-hydroxyethylamino)phenyl]diazenyl]-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]-2-[4-[[7-[[2-amino-4-(2-hydroxyethylamino)phenyl]diazenyl]-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]anilino]benzenesulfonate
PubChem CID102269763
Molecular FormulaC48H40N13Na3O13S3
Molecular Weight1172.10 g/mol
Exact Mass1171.17
IUPAC Nametrisodium;5-[[7-[[2-amino-4-(2-hydroxyethylamino)phenyl]diazenyl]-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]-2-[4-[[7-[[2-amino-4-(2-hydroxyethylamino)phenyl]diazenyl]-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]anilino]benzenesulfonate
SMILESNc1cc(NCCO)ccc1/N=N/c1ccc2cc(S(=O)(=O)O)c(/N=N/c3ccc(Nc4ccc(/N=N/c5c(S(=O)(=O)O)cc6ccc(/N=N/c7ccc(NCCO)cc7N)cc6c5[O-])cc4S(=O)(=O)[O-])cc3)c([O-])c2c1.[Na+].[Na+].[Na+]
InChIInChI=1S/C48H43N13O13S3.3Na/c49-37-23-30(51-15-17-62)9-12-39(37)58-55-32-3-1-26-19-43(76(69,70)71)45(47(64)35(26)21-32)60-54-29-7-5-28(6-8-29)53-41-14-11-34(25-42(41)75(66,67)68)57-61-46-44(77(72,73)74)20-27-2-4-33(22-36(27)48(46)65)56-59-40-13-10-31(24-38(40)50)52-16-18-63;;;/h1-14,19-25,51-53,62-65H,15-18,49-50H2,(H,66,67,68)(H,69,70,71)(H,72,73,74);;;/q;3*+1/p-3/b58-55+,59-56+,60-54+,61-57+;;;
InChIKeyZCLZGAIIRSGUNH-LPLFZKLSSA-K
XLogP-0.07
TPSA439.53 Ų
H-Bond Donors9
H-Bond Acceptors24
Rotatable Bonds19
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001172.10
LogP ≤ 5-0.07
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1024

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'}

Analyze trisodium;5-[[7-[[2-amino-4-(2-hydroxyethylamino)phenyl]diazenyl]-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]-2-[4-[[7-[[2-amino-4-(2-hydroxyethylamino)phenyl]diazenyl]-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]anilino]benzenesulfonate with MolForge

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Related Compounds

sodium 6-[(2,4-diaminophenyl)diazenyl]-3-[[4-[4-[[7-[(2,4-diaminophenyl)diazenyl]-1-hydroxy-3-sulfonatonaphthalen-2-yl]diazenyl]-2-sulfonatoanilino]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate
CID 137099563
trisodium;5-[(1-amino-8-oxido-7-phenyldiazenyl-3,6-disulfonaphthalen-2-yl)diazenyl]-2-[4-[(4-oxidophenyl)diazenyl]anilino]benzenesulfonate
CID 102058862
5-[[7-[(2,4-diaminophenyl)diazenyl]-1-hydroxy-3-methylnaphthalen-2-yl]diazenyl]-2-[4-[[7-[(2,4-diaminophenyl)diazenyl]-1-hydroxynaphthalen-2-yl]diazenyl]anilino]benzenesulfonic acid
CID 135587698
CID 170854148
CID 170854148
6-[(2,4-diaminophenyl)diazenyl]-3-[[4-[(2,4-diaminophenyl)diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 136917429
4-amino-3-[[4-[4-[(2-amino-4-hydroxyphenyl)diazenyl]anilino]-3-sulfophenyl]diazenyl]-5-hydroxy-6-phenyldiazenylnaphthalene-2,7-disulfonic acid
CID 135848711
disodium;4-[[4-[(7-amino-1-oxido-3-sulfonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]diazenyl]benzenesulfonate
CID 101393672
3-amino-5-oxido-7-sulfo-6-[[7-sulfonato-4-[(4-sulfonatophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-2-sulfonate;tetramethylazanium
CID 170852705
disodium;4-amino-6-[[4-[(2,4-diaminophenyl)diazenyl]phenyl]diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate
CID 102269739
4-amino-3-[[4-[4-[(2-amino-4-hydroxyphenyl)diazenyl]anilino]-3-sulfophenyl]diazenyl]-5-hydroxy-6-[(3-methylphenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 142625508
4-amino-3-[[4-[4-[(2-amino-4-hydroxyphenyl)diazenyl]anilino]-3-sulfophenyl]diazenyl]-6-(cyclohexyldiazenyl)-5-hydroxynaphthalene-2,7-disulfonic acid
CID 142625511
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 trisodium;5-[[7-[[2-amino-4-(2-hydroxyethylamino)phenyl]diazenyl]-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]-2-[4-[[7-[[2-amino-4-(2-hydroxyethylamino)phenyl]diazenyl]-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]anilino]benzenesulfonate?
The IUPAC name of trisodium;5-[[7-[[2-amino-4-(2-hydroxyethylamino)phenyl]diazenyl]-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]-2-[4-[[7-[[2-amino-4-(2-hydroxyethylamino)phenyl]diazenyl]-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]anilino]benzenesulfonate (CID 102269763) is trisodium;5-[[7-[[2-amino-4-(2-hydroxyethylamino)phenyl]diazenyl]-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]-2-[4-[[7-[[2-amino-4-(2-hydroxyethylamino)phenyl]diazenyl]-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]anilino]benzenesulfonate.
What is the SMILES notation for trisodium;5-[[7-[[2-amino-4-(2-hydroxyethylamino)phenyl]diazenyl]-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]-2-[4-[[7-[[2-amino-4-(2-hydroxyethylamino)phenyl]diazenyl]-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]anilino]benzenesulfonate?
The canonical SMILES for trisodium;5-[[7-[[2-amino-4-(2-hydroxyethylamino)phenyl]diazenyl]-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]-2-[4-[[7-[[2-amino-4-(2-hydroxyethylamino)phenyl]diazenyl]-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]anilino]benzenesulfonate is Nc1cc(NCCO)ccc1/N=N/c1ccc2cc(S(=O)(=O)O)c(/N=N/c3ccc(Nc4ccc(/N=N/c5c(S(=O)(=O)O)cc6ccc(/N=N/c7ccc(NCCO)cc7N)cc6c5[O-])cc4S(=O)(=O)[O-])cc3)c([O-])c2c1.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;5-[[7-[[2-amino-4-(2-hydroxyethylamino)phenyl]diazenyl]-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]-2-[4-[[7-[[2-amino-4-(2-hydroxyethylamino)phenyl]diazenyl]-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]anilino]benzenesulfonate?
The InChIKey is ZCLZGAIIRSGUNH-LPLFZKLSSA-K. The full InChI is InChI=1S/C48H43N13O13S3.3Na/c49-37-23-30(51-15-17-62)9-12-39(37)58-55-32-3-1-26-19-43(76(69,70)71)45(47(64)35(26)21-32)60-54-29-7-5-28(6-8-29)53-41-14-11-34(25-42(41)75(66,67)68)57-61-46-44(77(72,73)74)20-27-2-4-33(22-36(27)48(46)65)56-59-40-13-10-31(24-38(40)50)52-16-18-63;;;/h1-14,19-25,51-53,62-65H,15-18,49-50H2,(H,66,67,68)(H,69,70,71)(H,72,73,74);;;/q;3*+1/p-3/b58-55+,59-56+,60-54+,61-57+;;;.
What are the key properties of trisodium;5-[[7-[[2-amino-4-(2-hydroxyethylamino)phenyl]diazenyl]-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]-2-[4-[[7-[[2-amino-4-(2-hydroxyethylamino)phenyl]diazenyl]-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]anilino]benzenesulfonate?
trisodium;5-[[7-[[2-amino-4-(2-hydroxyethylamino)phenyl]diazenyl]-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]-2-[4-[[7-[[2-amino-4-(2-hydroxyethylamino)phenyl]diazenyl]-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]anilino]benzenesulfonate has a molecular weight of 1172.10 g/mol, XLogP of -0.07, 19 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;5-[[7-[[2-amino-4-(2-hydroxyethylamino)phenyl]diazenyl]-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]-2-[4-[[7-[[2-amino-4-(2-hydroxyethylamino)phenyl]diazenyl]-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]anilino]benzenesulfonate is sourced from PubChem (CID 102269763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).