tetrasodium;4-amino-6-[[4-[[4-[(8-amino-1-hydroxy-5,7-disulfonatonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]methyl]-2-methoxyphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonate

C35H26N6Na4O16S4 — CID 137262333

IUPACtetrasodium;4-amino-6-[[4-[[4-[(8-amino-1-hydroxy-5,7-disulfonatonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]methyl]-2-methoxyphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonate
SMILESCOc1cc(Cc2ccc(/N=N/c3ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c(N)c4c3O)c(OC)c2)ccc1/N=N/c1ccc2c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c(N)c2c1O.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C35H30N6O16S4.4Na/c1-56-24-12-16(3-7-20(24)38-40-22-9-5-18-26(58(44,45)46)14-28(60(50,51)52)32(36)30(18)34(22)42)11-17-4-8-21(25(13-17)57-2)39-41-23-10-6-19-27(59(47,48)49)15-29(61(53,54)55)33(37)31(19)35(23)43;;;;/h3-10,12-15,42-43H,11,36-37H2,1-2H3,(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55);;;;/q;4*+1/p-4/b40-38+,41-39+;;;;
InChIKeyPRYNBAHSPPSMTA-RRJGSHPESA-J
MW1006.85 g/mol
LogP-7.36
Rot. Bonds12

About tetrasodium;4-amino-6-[[4-[[4-[(8-amino-1-hydroxy-5,7-disulfonatonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]methyl]-2-methoxyphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonate

tetrasodium;4-amino-6-[[4-[[4-[(8-amino-1-hydroxy-5,7-disulfonatonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]methyl]-2-methoxyphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonate (PubChem CID 137262333) has the molecular formula C35H26N6Na4O16S4 and a molecular weight of 1006.85 g/mol. Its IUPAC name is tetrasodium;4-amino-6-[[4-[[4-[(8-amino-1-hydroxy-5,7-disulfonatonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]methyl]-2-methoxyphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonate.

Molecular Properties

Compound Nametetrasodium;4-amino-6-[[4-[[4-[(8-amino-1-hydroxy-5,7-disulfonatonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]methyl]-2-methoxyphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonate
PubChem CID137262333
Molecular FormulaC35H26N6Na4O16S4
Molecular Weight1006.85 g/mol
Exact Mass1005.99
IUPAC Nametetrasodium;4-amino-6-[[4-[[4-[(8-amino-1-hydroxy-5,7-disulfonatonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]methyl]-2-methoxyphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonate
SMILESCOc1cc(Cc2ccc(/N=N/c3ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c(N)c4c3O)c(OC)c2)ccc1/N=N/c1ccc2c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c(N)c2c1O.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C35H30N6O16S4.4Na/c1-56-24-12-16(3-7-20(24)38-40-22-9-5-18-26(58(44,45)46)14-28(60(50,51)52)32(36)30(18)34(22)42)11-17-4-8-21(25(13-17)57-2)39-41-23-10-6-19-27(59(47,48)49)15-29(61(53,54)55)33(37)31(19)35(23)43;;;;/h3-10,12-15,42-43H,11,36-37H2,1-2H3,(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55);;;;/q;4*+1/p-4/b40-38+,41-39+;;;;
InChIKeyPRYNBAHSPPSMTA-RRJGSHPESA-J
XLogP-7.36
TPSA389.20 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001006.85
LogP ≤ 5-7.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

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'}

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Frequently Asked Questions

What is the IUPAC name of tetrasodium;4-amino-6-[[4-[[4-[(8-amino-1-hydroxy-5,7-disulfonatonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]methyl]-2-methoxyphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonate?
The IUPAC name of tetrasodium;4-amino-6-[[4-[[4-[(8-amino-1-hydroxy-5,7-disulfonatonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]methyl]-2-methoxyphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonate (CID 137262333) is tetrasodium;4-amino-6-[[4-[[4-[(8-amino-1-hydroxy-5,7-disulfonatonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]methyl]-2-methoxyphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonate.
What is the SMILES notation for tetrasodium;4-amino-6-[[4-[[4-[(8-amino-1-hydroxy-5,7-disulfonatonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]methyl]-2-methoxyphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonate?
The canonical SMILES for tetrasodium;4-amino-6-[[4-[[4-[(8-amino-1-hydroxy-5,7-disulfonatonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]methyl]-2-methoxyphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonate is COc1cc(Cc2ccc(/N=N/c3ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c(N)c4c3O)c(OC)c2)ccc1/N=N/c1ccc2c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c(N)c2c1O.[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium;4-amino-6-[[4-[[4-[(8-amino-1-hydroxy-5,7-disulfonatonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]methyl]-2-methoxyphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonate?
The InChIKey is PRYNBAHSPPSMTA-RRJGSHPESA-J. The full InChI is InChI=1S/C35H30N6O16S4.4Na/c1-56-24-12-16(3-7-20(24)38-40-22-9-5-18-26(58(44,45)46)14-28(60(50,51)52)32(36)30(18)34(22)42)11-17-4-8-21(25(13-17)57-2)39-41-23-10-6-19-27(59(47,48)49)15-29(61(53,54)55)33(37)31(19)35(23)43;;;;/h3-10,12-15,42-43H,11,36-37H2,1-2H3,(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55);;;;/q;4*+1/p-4/b40-38+,41-39+;;;;.
What are the key properties of tetrasodium;4-amino-6-[[4-[[4-[(8-amino-1-hydroxy-5,7-disulfonatonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]methyl]-2-methoxyphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonate?
tetrasodium;4-amino-6-[[4-[[4-[(8-amino-1-hydroxy-5,7-disulfonatonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]methyl]-2-methoxyphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonate has a molecular weight of 1006.85 g/mol, XLogP of -7.36, 12 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;4-amino-6-[[4-[[4-[(8-amino-1-hydroxy-5,7-disulfonatonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]methyl]-2-methoxyphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonate is sourced from PubChem (CID 137262333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).