tetrasodium;3-[[4-[[4-[(6-amino-1-oxido-3-sulfonaphthalen-2-yl)diazenyl]-6-sulfonatonaphthalen-2-yl]diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonate

C40H23N7Na4O13S4 — CID 101431198

IUPACtetrasodium;3-[[4-[[4-[(6-amino-1-oxido-3-sulfonaphthalen-2-yl)diazenyl]-6-sulfonatonaphthalen-2-yl]diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonate
SMILESNc1ccc2c([O-])c(/N=N/c3cc(/N=N/c4ccc(/N=N/c5cc(S(=O)(=O)[O-])c6cccc(S(=O)(=O)[O-])c6c5)c5ccccc45)cc4ccc(S(=O)(=O)[O-])cc34)c(S(=O)(=O)O)cc2c1.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C40H27N7O13S4.4Na/c41-23-9-11-27-22(14-23)16-38(64(58,59)60)39(40(27)48)47-46-35-18-24(15-21-8-10-26(20-31(21)35)61(49,50)51)42-44-33-12-13-34(29-5-2-1-4-28(29)33)45-43-25-17-32-30(37(19-25)63(55,56)57)6-3-7-36(32)62(52,53)54;;;;/h1-20,48H,41H2,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60);;;;/q;4*+1/p-4/b44-42+,45-43+,47-46+;;;;
InChIKeyGCMQPONYGAWQKI-RBJUYHKUSA-J
MW1029.89 g/mol
LogP-3.82
Rot. Bonds10

About tetrasodium;3-[[4-[[4-[(6-amino-1-oxido-3-sulfonaphthalen-2-yl)diazenyl]-6-sulfonatonaphthalen-2-yl]diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonate

tetrasodium;3-[[4-[[4-[(6-amino-1-oxido-3-sulfonaphthalen-2-yl)diazenyl]-6-sulfonatonaphthalen-2-yl]diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonate (PubChem CID 101431198) has the molecular formula C40H23N7Na4O13S4 and a molecular weight of 1029.89 g/mol. Its IUPAC name is tetrasodium;3-[[4-[[4-[(6-amino-1-oxido-3-sulfonaphthalen-2-yl)diazenyl]-6-sulfonatonaphthalen-2-yl]diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonate.

Molecular Properties

Compound Nametetrasodium;3-[[4-[[4-[(6-amino-1-oxido-3-sulfonaphthalen-2-yl)diazenyl]-6-sulfonatonaphthalen-2-yl]diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonate
PubChem CID101431198
Molecular FormulaC40H23N7Na4O13S4
Molecular Weight1029.89 g/mol
Exact Mass1028.98
IUPAC Nametetrasodium;3-[[4-[[4-[(6-amino-1-oxido-3-sulfonaphthalen-2-yl)diazenyl]-6-sulfonatonaphthalen-2-yl]diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonate
SMILESNc1ccc2c([O-])c(/N=N/c3cc(/N=N/c4ccc(/N=N/c5cc(S(=O)(=O)[O-])c6cccc(S(=O)(=O)[O-])c6c5)c5ccccc45)cc4ccc(S(=O)(=O)[O-])cc34)c(S(=O)(=O)O)cc2c1.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C40H27N7O13S4.4Na/c41-23-9-11-27-22(14-23)16-38(64(58,59)60)39(40(27)48)47-46-35-18-24(15-21-8-10-26(20-31(21)35)61(49,50)51)42-44-33-12-13-34(29-5-2-1-4-28(29)33)45-43-25-17-32-30(37(19-25)63(55,56)57)6-3-7-36(32)62(52,53)54;;;;/h1-20,48H,41H2,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60);;;;/q;4*+1/p-4/b44-42+,45-43+,47-46+;;;;
InChIKeyGCMQPONYGAWQKI-RBJUYHKUSA-J
XLogP-3.82
TPSA349.21 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds10
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001029.89
LogP ≤ 5-3.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

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 tetrasodium;3-[[4-[[4-[(6-amino-1-oxido-3-sulfonaphthalen-2-yl)diazenyl]-6-sulfonatonaphthalen-2-yl]diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonate with MolForge

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Related Compounds

trisodium;7-amino-4-hydroxy-3-[[7-sulfonato-4-[[4-[(3-sulfonatophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalen-1-yl]diazenyl]naphthalene-2-sulfonate
CID 135565434
trisodium;6-amino-4-hydroxy-3-[[4-[(4-phenyldiazenyl-6-sulfonatonaphthalen-1-yl)diazenyl]-7-sulfonatonaphthalen-1-yl]diazenyl]naphthalene-2-sulfonate
CID 135565092
3-amino-5-oxido-7-sulfo-6-[[7-sulfonato-4-[(4-sulfonatophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-2-sulfonate;tetramethylazanium
CID 170852705
pentasodium;4-[[4-[(2-oxido-3-sulfo-6-sulfonatonaphthalen-1-yl)diazenyl]-7-sulfonatonaphthalen-1-yl]diazenyl]naphthalene-2,7-disulfonate
CID 102269175
disodium;4-[[4-[(7-amino-1-oxido-3-sulfonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]diazenyl]benzenesulfonate
CID 101393672
3-[[4-[(4-amino-2-methylphenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonic acid;sulfur trioxide
CID 158495842
6-amino-4-hydroxy-3-[[4-[(4-phenyldiazenyl-6-sulfonaphthalen-1-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]naphthalene-2-sulfonic acid
CID 4189029
tetrasodium;3-[[4-[[4-[2-(6-amino-1-oxo-3-sulfonatonaphthalen-2-ylidene)hydrazinyl]-7-sulfonatonaphthalen-1-yl]diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonate
CID 57355016
copper 3-[[4-[(6-anilino-1-oxido-3-sulfonatonaphthalen-2-yl)diazenyl]-2-methyl-5-oxidophenyl]diazenyl]naphthalene-1,5-disulfonate
CID 138394529
disodium;6-[[(4-aminophenyl)-hydroxymethylidene]amino]-2-[[4-[C-hydroxy-N-(5-oxido-6-phenyldiazenyl-7-sulfonaphthalen-2-yl)carbonimidoyl]phenyl]diazenyl]-3-sulfonaphthalen-1-olate
CID 136775132
disodium;5-hydroxy-7-sulfo-6-[(2-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate
CID 136882093
disodium;4-amino-6-[[4-[(2,4-diaminophenyl)diazenyl]phenyl]diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate
CID 102269739

Frequently Asked Questions

What is the IUPAC name of tetrasodium;3-[[4-[[4-[(6-amino-1-oxido-3-sulfonaphthalen-2-yl)diazenyl]-6-sulfonatonaphthalen-2-yl]diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonate?
The IUPAC name of tetrasodium;3-[[4-[[4-[(6-amino-1-oxido-3-sulfonaphthalen-2-yl)diazenyl]-6-sulfonatonaphthalen-2-yl]diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonate (CID 101431198) is tetrasodium;3-[[4-[[4-[(6-amino-1-oxido-3-sulfonaphthalen-2-yl)diazenyl]-6-sulfonatonaphthalen-2-yl]diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonate.
What is the SMILES notation for tetrasodium;3-[[4-[[4-[(6-amino-1-oxido-3-sulfonaphthalen-2-yl)diazenyl]-6-sulfonatonaphthalen-2-yl]diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonate?
The canonical SMILES for tetrasodium;3-[[4-[[4-[(6-amino-1-oxido-3-sulfonaphthalen-2-yl)diazenyl]-6-sulfonatonaphthalen-2-yl]diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonate is Nc1ccc2c([O-])c(/N=N/c3cc(/N=N/c4ccc(/N=N/c5cc(S(=O)(=O)[O-])c6cccc(S(=O)(=O)[O-])c6c5)c5ccccc45)cc4ccc(S(=O)(=O)[O-])cc34)c(S(=O)(=O)O)cc2c1.[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium;3-[[4-[[4-[(6-amino-1-oxido-3-sulfonaphthalen-2-yl)diazenyl]-6-sulfonatonaphthalen-2-yl]diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonate?
The InChIKey is GCMQPONYGAWQKI-RBJUYHKUSA-J. The full InChI is InChI=1S/C40H27N7O13S4.4Na/c41-23-9-11-27-22(14-23)16-38(64(58,59)60)39(40(27)48)47-46-35-18-24(15-21-8-10-26(20-31(21)35)61(49,50)51)42-44-33-12-13-34(29-5-2-1-4-28(29)33)45-43-25-17-32-30(37(19-25)63(55,56)57)6-3-7-36(32)62(52,53)54;;;;/h1-20,48H,41H2,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60);;;;/q;4*+1/p-4/b44-42+,45-43+,47-46+;;;;.
What are the key properties of tetrasodium;3-[[4-[[4-[(6-amino-1-oxido-3-sulfonaphthalen-2-yl)diazenyl]-6-sulfonatonaphthalen-2-yl]diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonate?
tetrasodium;3-[[4-[[4-[(6-amino-1-oxido-3-sulfonaphthalen-2-yl)diazenyl]-6-sulfonatonaphthalen-2-yl]diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonate has a molecular weight of 1029.89 g/mol, XLogP of -3.82, 10 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;3-[[4-[[4-[(6-amino-1-oxido-3-sulfonaphthalen-2-yl)diazenyl]-6-sulfonatonaphthalen-2-yl]diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonate is sourced from PubChem (CID 101431198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).