pentasodium;4-[[4-[(2-oxido-3-sulfo-6-sulfonatonaphthalen-1-yl)diazenyl]-7-sulfonatonaphthalen-1-yl]diazenyl]naphthalene-2,7-disulfonate

C30H15N4Na5O16S5 — CID 102269175

IUPACpentasodium;4-[[4-[(2-oxido-3-sulfo-6-sulfonatonaphthalen-1-yl)diazenyl]-7-sulfonatonaphthalen-1-yl]diazenyl]naphthalene-2,7-disulfonate
SMILESO=S(=O)([O-])c1ccc2c(/N=N/c3ccc(/N=N/c4c([O-])c(S(=O)(=O)O)cc5cc(S(=O)(=O)[O-])ccc45)c4ccc(S(=O)(=O)[O-])cc34)cc(S(=O)(=O)[O-])cc2c1.[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C30H20N4O16S5.5Na/c35-30-28(55(48,49)50)12-16-10-18(52(39,40)41)2-5-22(16)29(30)34-32-25-7-8-26(24-13-19(53(42,43)44)3-6-23(24)25)31-33-27-14-20(54(45,46)47)11-15-9-17(51(36,37)38)1-4-21(15)27;;;;;/h1-14,35H,(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50);;;;;/q;5*+1/p-5/b33-31+,34-32+;;;;;
InChIKeyBRDKDUIVKAWUDZ-IALQXBNOSA-I
MW962.75 g/mol
LogP-11.07
Rot. Bonds9

About pentasodium;4-[[4-[(2-oxido-3-sulfo-6-sulfonatonaphthalen-1-yl)diazenyl]-7-sulfonatonaphthalen-1-yl]diazenyl]naphthalene-2,7-disulfonate

pentasodium;4-[[4-[(2-oxido-3-sulfo-6-sulfonatonaphthalen-1-yl)diazenyl]-7-sulfonatonaphthalen-1-yl]diazenyl]naphthalene-2,7-disulfonate (PubChem CID 102269175) has the molecular formula C30H15N4Na5O16S5 and a molecular weight of 962.75 g/mol. Its IUPAC name is pentasodium;4-[[4-[(2-oxido-3-sulfo-6-sulfonatonaphthalen-1-yl)diazenyl]-7-sulfonatonaphthalen-1-yl]diazenyl]naphthalene-2,7-disulfonate.

Molecular Properties

Compound Namepentasodium;4-[[4-[(2-oxido-3-sulfo-6-sulfonatonaphthalen-1-yl)diazenyl]-7-sulfonatonaphthalen-1-yl]diazenyl]naphthalene-2,7-disulfonate
PubChem CID102269175
Molecular FormulaC30H15N4Na5O16S5
Molecular Weight962.75 g/mol
Exact Mass961.86
IUPAC Namepentasodium;4-[[4-[(2-oxido-3-sulfo-6-sulfonatonaphthalen-1-yl)diazenyl]-7-sulfonatonaphthalen-1-yl]diazenyl]naphthalene-2,7-disulfonate
SMILESO=S(=O)([O-])c1ccc2c(/N=N/c3ccc(/N=N/c4c([O-])c(S(=O)(=O)O)cc5cc(S(=O)(=O)[O-])ccc45)c4ccc(S(=O)(=O)[O-])cc34)cc(S(=O)(=O)[O-])cc2c1.[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C30H20N4O16S5.5Na/c35-30-28(55(48,49)50)12-16-10-18(52(39,40)41)2-5-22(16)29(30)34-32-25-7-8-26(24-13-19(53(42,43)44)3-6-23(24)25)31-33-27-14-20(54(45,46)47)11-15-9-17(51(36,37)38)1-4-21(15)27;;;;;/h1-14,35H,(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50);;;;;/q;5*+1/p-5/b33-31+,34-32+;;;;;
InChIKeyBRDKDUIVKAWUDZ-IALQXBNOSA-I
XLogP-11.07
TPSA355.67 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500962.75
LogP ≤ 5-11.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

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'}

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Related Compounds

trisodium;6-oxido-5-[(4-oxidophenyl)diazenyl]-7-sulfonaphthalene-2-sulfonate
CID 101076731
disodium;5-[(2-hydroxy-4-sulfonaphthalen-1-yl)diazenyl]-6-oxido-7-sulfonaphthalene-2-sulfonate
CID 170853160
3-oxido-4-[[4-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]naphthalene-2,7-disulfonate
CID 135962620
tris(barium(2+));4-[(5-chloro-4-methyl-2-sulfonatophenyl)diazenyl]-3-oxidonaphthalene-2,7-disulfonate;5-[(5-chloro-4-methyl-2-sulfophenyl)diazenyl]-6-oxido-7-sulfonaphthalene-2-sulfonate
CID 170845274
tetrasodium;2-[[4-[[4-[(6-anilino-2-hydroxy-3-sulfonatonaphthalen-1-yl)diazenyl]naphthalen-1-yl]diazenyl]-6-sulfonatonaphthalen-1-yl]diazenyl]benzene-1,4-disulfonate
CID 17263
3-hydroxy-7-sulfo-4-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonate
CID 162315735
disodium;5-hydroxy-7-sulfo-6-[(2-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate
CID 136882093
sodium 3-hydroxy-4-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2,7-disulfonic acid
CID 135436497
3-amino-5-oxido-7-sulfo-6-[[7-sulfonato-4-[(4-sulfonatophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-2-sulfonate;tetramethylazanium
CID 170852705
sodium 6-hydroxy-5-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonate
CID 136682992
sodium;hydride;3-hydroxy-4-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2,7-disulfonic acid
CID 173363893
triazanium;dicopper;3-oxido-4-[[2-oxido-4-[3-oxido-4-[(2-oxido-6-sulfonatonaphthalen-1-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-2,7-disulfonate
CID 165361182

Frequently Asked Questions

What is the IUPAC name of pentasodium;4-[[4-[(2-oxido-3-sulfo-6-sulfonatonaphthalen-1-yl)diazenyl]-7-sulfonatonaphthalen-1-yl]diazenyl]naphthalene-2,7-disulfonate?
The IUPAC name of pentasodium;4-[[4-[(2-oxido-3-sulfo-6-sulfonatonaphthalen-1-yl)diazenyl]-7-sulfonatonaphthalen-1-yl]diazenyl]naphthalene-2,7-disulfonate (CID 102269175) is pentasodium;4-[[4-[(2-oxido-3-sulfo-6-sulfonatonaphthalen-1-yl)diazenyl]-7-sulfonatonaphthalen-1-yl]diazenyl]naphthalene-2,7-disulfonate.
What is the SMILES notation for pentasodium;4-[[4-[(2-oxido-3-sulfo-6-sulfonatonaphthalen-1-yl)diazenyl]-7-sulfonatonaphthalen-1-yl]diazenyl]naphthalene-2,7-disulfonate?
The canonical SMILES for pentasodium;4-[[4-[(2-oxido-3-sulfo-6-sulfonatonaphthalen-1-yl)diazenyl]-7-sulfonatonaphthalen-1-yl]diazenyl]naphthalene-2,7-disulfonate is O=S(=O)([O-])c1ccc2c(/N=N/c3ccc(/N=N/c4c([O-])c(S(=O)(=O)O)cc5cc(S(=O)(=O)[O-])ccc45)c4ccc(S(=O)(=O)[O-])cc34)cc(S(=O)(=O)[O-])cc2c1.[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of pentasodium;4-[[4-[(2-oxido-3-sulfo-6-sulfonatonaphthalen-1-yl)diazenyl]-7-sulfonatonaphthalen-1-yl]diazenyl]naphthalene-2,7-disulfonate?
The InChIKey is BRDKDUIVKAWUDZ-IALQXBNOSA-I. The full InChI is InChI=1S/C30H20N4O16S5.5Na/c35-30-28(55(48,49)50)12-16-10-18(52(39,40)41)2-5-22(16)29(30)34-32-25-7-8-26(24-13-19(53(42,43)44)3-6-23(24)25)31-33-27-14-20(54(45,46)47)11-15-9-17(51(36,37)38)1-4-21(15)27;;;;;/h1-14,35H,(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50);;;;;/q;5*+1/p-5/b33-31+,34-32+;;;;;.
What are the key properties of pentasodium;4-[[4-[(2-oxido-3-sulfo-6-sulfonatonaphthalen-1-yl)diazenyl]-7-sulfonatonaphthalen-1-yl]diazenyl]naphthalene-2,7-disulfonate?
pentasodium;4-[[4-[(2-oxido-3-sulfo-6-sulfonatonaphthalen-1-yl)diazenyl]-7-sulfonatonaphthalen-1-yl]diazenyl]naphthalene-2,7-disulfonate has a molecular weight of 962.75 g/mol, XLogP of -11.07, 9 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for pentasodium;4-[[4-[(2-oxido-3-sulfo-6-sulfonatonaphthalen-1-yl)diazenyl]-7-sulfonatonaphthalen-1-yl]diazenyl]naphthalene-2,7-disulfonate is sourced from PubChem (CID 102269175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).