tetrasodium;5-oxido-6-[[4-[2-[2-[4-[(1-oxido-3-sulfo-6-sulfonatonaphthalen-2-yl)diazenyl]phenyl]sulfonylethyldisulfanyl]ethylsulfonyl]phenyl]diazenyl]-7-sulfonaphthalene-2-sulfonate

C36H26N4Na4O18S8 — CID 101006971

IUPACtetrasodium;5-oxido-6-[[4-[2-[2-[4-[(1-oxido-3-sulfo-6-sulfonatonaphthalen-2-yl)diazenyl]phenyl]sulfonylethyldisulfanyl]ethylsulfonyl]phenyl]diazenyl]-7-sulfonaphthalene-2-sulfonate
SMILESO=S(=O)([O-])c1ccc2c([O-])c(/N=N/c3ccc(S(=O)(=O)CCSSCCS(=O)(=O)c4ccc(/N=N/c5c(S(=O)(=O)O)cc6cc(S(=O)(=O)[O-])ccc6c5[O-])cc4)cc3)c(S(=O)(=O)O)cc2c1.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C36H30N4O18S8.4Na/c41-35-29-11-9-27(63(47,48)49)17-21(29)19-31(65(53,54)55)33(35)39-37-23-1-5-25(6-2-23)61(43,44)15-13-59-60-14-16-62(45,46)26-7-3-24(4-8-26)38-40-34-32(66(56,57)58)20-22-18-28(64(50,51)52)10-12-30(22)36(34)42;;;;/h1-12,17-20,41-42H,13-16H2,(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58);;;;/q;4*+1/p-4/b39-37+,40-38+;;;;
InChIKeyUENRISVFNXXPKX-GPTZEZBUSA-J
MW1151.11 g/mol
LogP-7.08
Rot. Bonds17

About tetrasodium;5-oxido-6-[[4-[2-[2-[4-[(1-oxido-3-sulfo-6-sulfonatonaphthalen-2-yl)diazenyl]phenyl]sulfonylethyldisulfanyl]ethylsulfonyl]phenyl]diazenyl]-7-sulfonaphthalene-2-sulfonate

tetrasodium;5-oxido-6-[[4-[2-[2-[4-[(1-oxido-3-sulfo-6-sulfonatonaphthalen-2-yl)diazenyl]phenyl]sulfonylethyldisulfanyl]ethylsulfonyl]phenyl]diazenyl]-7-sulfonaphthalene-2-sulfonate (PubChem CID 101006971) has the molecular formula C36H26N4Na4O18S8 and a molecular weight of 1151.11 g/mol. Its IUPAC name is tetrasodium;5-oxido-6-[[4-[2-[2-[4-[(1-oxido-3-sulfo-6-sulfonatonaphthalen-2-yl)diazenyl]phenyl]sulfonylethyldisulfanyl]ethylsulfonyl]phenyl]diazenyl]-7-sulfonaphthalene-2-sulfonate.

Molecular Properties

Compound Nametetrasodium;5-oxido-6-[[4-[2-[2-[4-[(1-oxido-3-sulfo-6-sulfonatonaphthalen-2-yl)diazenyl]phenyl]sulfonylethyldisulfanyl]ethylsulfonyl]phenyl]diazenyl]-7-sulfonaphthalene-2-sulfonate
PubChem CID101006971
Molecular FormulaC36H26N4Na4O18S8
Molecular Weight1151.11 g/mol
Exact Mass1149.86
IUPAC Nametetrasodium;5-oxido-6-[[4-[2-[2-[4-[(1-oxido-3-sulfo-6-sulfonatonaphthalen-2-yl)diazenyl]phenyl]sulfonylethyldisulfanyl]ethylsulfonyl]phenyl]diazenyl]-7-sulfonaphthalene-2-sulfonate
SMILESO=S(=O)([O-])c1ccc2c([O-])c(/N=N/c3ccc(S(=O)(=O)CCSSCCS(=O)(=O)c4ccc(/N=N/c5c(S(=O)(=O)O)cc6cc(S(=O)(=O)[O-])ccc6c5[O-])cc4)cc3)c(S(=O)(=O)O)cc2c1.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C36H30N4O18S8.4Na/c41-35-29-11-9-27(63(47,48)49)17-21(29)19-31(65(53,54)55)33(35)39-37-23-1-5-25(6-2-23)61(43,44)15-13-59-60-14-16-62(45,46)26-7-3-24(4-8-26)38-40-34-32(66(56,57)58)20-22-18-28(64(50,51)52)10-12-30(22)36(34)42;;;;/h1-12,17-20,41-42H,13-16H2,(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58);;;;/q;4*+1/p-4/b39-37+,40-38+;;;;
InChIKeyUENRISVFNXXPKX-GPTZEZBUSA-J
XLogP-7.08
TPSA386.98 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds17
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001151.11
LogP ≤ 5-7.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze tetrasodium;5-oxido-6-[[4-[2-[2-[4-[(1-oxido-3-sulfo-6-sulfonatonaphthalen-2-yl)diazenyl]phenyl]sulfonylethyldisulfanyl]ethylsulfonyl]phenyl]diazenyl]-7-sulfonaphthalene-2-sulfonate with MolForge

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Related Compounds

trisodium;6-oxido-5-[(4-oxidophenyl)diazenyl]-7-sulfonaphthalene-2-sulfonate
CID 101076731
disodium;4-hydroxy-5-oxido-6-phenyldiazenyl-7-sulfonaphthalene-2-sulfonate
CID 170839401
disodium;7-acetamido-4-oxido-3-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonate
CID 170845884
disodium;6-[[hydroxy-[4-[C-hydroxy-N-(5-oxido-6-phenyldiazenyl-7-sulfonaphthalen-2-yl)carbonimidoyl]phenyl]methylidene]amino]-2-phenyldiazenyl-3-sulfonaphthalen-1-olate
CID 136825537
3-amino-5-oxido-7-sulfo-6-[[7-sulfonato-4-[(4-sulfonatophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-2-sulfonate;tetramethylazanium
CID 170852705
6-[[6-[[6-[(3-methoxyphenyl)diazenyl]-5-oxido-7-sulfonaphthalen-2-yl]carbamoylamino]-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]naphthalene-2-sulfonate
CID 139031803
disodium;6-[[3-[(5-oxido-6-phenyldiazenyl-7-sulfonaphthalen-2-yl)carbamoyl]benzoyl]amino]-2-phenyldiazenyl-3-sulfonaphthalen-1-olate
CID 101227787
pentasodium;4-[[4-[(2-oxido-3-sulfo-6-sulfonatonaphthalen-1-yl)diazenyl]-7-sulfonatonaphthalen-1-yl]diazenyl]naphthalene-2,7-disulfonate
CID 102269175
disodium;6-amino-5-[(4-ethylsulfonylphenyl)diazenyl]naphthalene-2-sulfonate;hydrogen sulfate
CID 59012407
disodium;4-amino-6-[[4-[(2,4-diaminophenyl)diazenyl]phenyl]diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate
CID 102269739
trisodium;6-[[6-[[6-[(2-methoxyphenyl)methyldiazenyl]-5-oxido-7-sulfonaphthalen-2-yl]carbamoylamino]-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]naphthalene-2-sulfonate
CID 170843419
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

Frequently Asked Questions

What is the IUPAC name of tetrasodium;5-oxido-6-[[4-[2-[2-[4-[(1-oxido-3-sulfo-6-sulfonatonaphthalen-2-yl)diazenyl]phenyl]sulfonylethyldisulfanyl]ethylsulfonyl]phenyl]diazenyl]-7-sulfonaphthalene-2-sulfonate?
The IUPAC name of tetrasodium;5-oxido-6-[[4-[2-[2-[4-[(1-oxido-3-sulfo-6-sulfonatonaphthalen-2-yl)diazenyl]phenyl]sulfonylethyldisulfanyl]ethylsulfonyl]phenyl]diazenyl]-7-sulfonaphthalene-2-sulfonate (CID 101006971) is tetrasodium;5-oxido-6-[[4-[2-[2-[4-[(1-oxido-3-sulfo-6-sulfonatonaphthalen-2-yl)diazenyl]phenyl]sulfonylethyldisulfanyl]ethylsulfonyl]phenyl]diazenyl]-7-sulfonaphthalene-2-sulfonate.
What is the SMILES notation for tetrasodium;5-oxido-6-[[4-[2-[2-[4-[(1-oxido-3-sulfo-6-sulfonatonaphthalen-2-yl)diazenyl]phenyl]sulfonylethyldisulfanyl]ethylsulfonyl]phenyl]diazenyl]-7-sulfonaphthalene-2-sulfonate?
The canonical SMILES for tetrasodium;5-oxido-6-[[4-[2-[2-[4-[(1-oxido-3-sulfo-6-sulfonatonaphthalen-2-yl)diazenyl]phenyl]sulfonylethyldisulfanyl]ethylsulfonyl]phenyl]diazenyl]-7-sulfonaphthalene-2-sulfonate is O=S(=O)([O-])c1ccc2c([O-])c(/N=N/c3ccc(S(=O)(=O)CCSSCCS(=O)(=O)c4ccc(/N=N/c5c(S(=O)(=O)O)cc6cc(S(=O)(=O)[O-])ccc6c5[O-])cc4)cc3)c(S(=O)(=O)O)cc2c1.[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium;5-oxido-6-[[4-[2-[2-[4-[(1-oxido-3-sulfo-6-sulfonatonaphthalen-2-yl)diazenyl]phenyl]sulfonylethyldisulfanyl]ethylsulfonyl]phenyl]diazenyl]-7-sulfonaphthalene-2-sulfonate?
The InChIKey is UENRISVFNXXPKX-GPTZEZBUSA-J. The full InChI is InChI=1S/C36H30N4O18S8.4Na/c41-35-29-11-9-27(63(47,48)49)17-21(29)19-31(65(53,54)55)33(35)39-37-23-1-5-25(6-2-23)61(43,44)15-13-59-60-14-16-62(45,46)26-7-3-24(4-8-26)38-40-34-32(66(56,57)58)20-22-18-28(64(50,51)52)10-12-30(22)36(34)42;;;;/h1-12,17-20,41-42H,13-16H2,(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58);;;;/q;4*+1/p-4/b39-37+,40-38+;;;;.
What are the key properties of tetrasodium;5-oxido-6-[[4-[2-[2-[4-[(1-oxido-3-sulfo-6-sulfonatonaphthalen-2-yl)diazenyl]phenyl]sulfonylethyldisulfanyl]ethylsulfonyl]phenyl]diazenyl]-7-sulfonaphthalene-2-sulfonate?
tetrasodium;5-oxido-6-[[4-[2-[2-[4-[(1-oxido-3-sulfo-6-sulfonatonaphthalen-2-yl)diazenyl]phenyl]sulfonylethyldisulfanyl]ethylsulfonyl]phenyl]diazenyl]-7-sulfonaphthalene-2-sulfonate has a molecular weight of 1151.11 g/mol, XLogP of -7.08, 17 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;5-oxido-6-[[4-[2-[2-[4-[(1-oxido-3-sulfo-6-sulfonatonaphthalen-2-yl)diazenyl]phenyl]sulfonylethyldisulfanyl]ethylsulfonyl]phenyl]diazenyl]-7-sulfonaphthalene-2-sulfonate is sourced from PubChem (CID 101006971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).