disodium;4-[[4-[[8-amino-1-hydroxy-7-[[4-[(4-oxidophenyl)diazenyl]phenyl]diazenyl]-3,6-disulfonaphthalen-2-yl]diazenyl]phenyl]diazenyl]phenolate

C34H23N9Na2O9S2 — CID 136785089

IUPACdisodium;4-[[4-[[8-amino-1-hydroxy-7-[[4-[(4-oxidophenyl)diazenyl]phenyl]diazenyl]-3,6-disulfonaphthalen-2-yl]diazenyl]phenyl]diazenyl]phenolate
SMILESNc1c(/N=N/c2ccc(/N=N/c3ccc([O-])cc3)cc2)c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3ccc(/N=N/c4ccc([O-])cc4)cc3)c(O)c12.[Na+].[Na+]
InChIInChI=1S/C34H25N9O9S2.2Na/c35-31-30-19(17-28(53(47,48)49)32(31)42-40-22-5-1-20(2-6-22)36-38-24-9-13-26(44)14-10-24)18-29(54(50,51)52)33(34(30)46)43-41-23-7-3-21(4-8-23)37-39-25-11-15-27(45)16-12-25;;/h1-18,44-46H,35H2,(H,47,48,49)(H,50,51,52);;/q;2*+1/p-2/b38-36+,39-37+,42-40+,43-41+;;
InChIKeyDNVHYHYYCPBMDM-DVHPDLMWSA-L
MW811.73 g/mol
LogP2.44
Rot. Bonds10

About disodium;4-[[4-[[8-amino-1-hydroxy-7-[[4-[(4-oxidophenyl)diazenyl]phenyl]diazenyl]-3,6-disulfonaphthalen-2-yl]diazenyl]phenyl]diazenyl]phenolate

disodium;4-[[4-[[8-amino-1-hydroxy-7-[[4-[(4-oxidophenyl)diazenyl]phenyl]diazenyl]-3,6-disulfonaphthalen-2-yl]diazenyl]phenyl]diazenyl]phenolate (PubChem CID 136785089) has the molecular formula C34H23N9Na2O9S2 and a molecular weight of 811.73 g/mol. Its IUPAC name is disodium;4-[[4-[[8-amino-1-hydroxy-7-[[4-[(4-oxidophenyl)diazenyl]phenyl]diazenyl]-3,6-disulfonaphthalen-2-yl]diazenyl]phenyl]diazenyl]phenolate.

Molecular Properties

Compound Namedisodium;4-[[4-[[8-amino-1-hydroxy-7-[[4-[(4-oxidophenyl)diazenyl]phenyl]diazenyl]-3,6-disulfonaphthalen-2-yl]diazenyl]phenyl]diazenyl]phenolate
PubChem CID136785089
Molecular FormulaC34H23N9Na2O9S2
Molecular Weight811.73 g/mol
Exact Mass811.09
IUPAC Namedisodium;4-[[4-[[8-amino-1-hydroxy-7-[[4-[(4-oxidophenyl)diazenyl]phenyl]diazenyl]-3,6-disulfonaphthalen-2-yl]diazenyl]phenyl]diazenyl]phenolate
SMILESNc1c(/N=N/c2ccc(/N=N/c3ccc([O-])cc3)cc2)c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3ccc(/N=N/c4ccc([O-])cc4)cc3)c(O)c12.[Na+].[Na+]
InChIInChI=1S/C34H25N9O9S2.2Na/c35-31-30-19(17-28(53(47,48)49)32(31)42-40-22-5-1-20(2-6-22)36-38-24-9-13-26(44)14-10-24)18-29(54(50,51)52)33(34(30)46)43-41-23-7-3-21(4-8-23)37-39-25-11-15-27(45)16-12-25;;/h1-18,44-46H,35H2,(H,47,48,49)(H,50,51,52);;/q;2*+1/p-2/b38-36+,39-37+,42-40+,43-41+;;
InChIKeyDNVHYHYYCPBMDM-DVHPDLMWSA-L
XLogP2.44
TPSA299.99 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.73
LogP ≤ 52.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

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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Related Compounds

4-amino-5-hydroxy-3-[(4-hydroxyphenyl)diazenyl]-6-phenyldiazenylnaphthalene-2,7-disulfonic acid
CID 136934696
4-amino-3-[(4-aminophenyl)diazenyl]-6-[[4-[(2,4-diaminophenyl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
CID 148671111
5-amino-3-[(4-aminophenyl)diazenyl]-6-[[4-[(2,4-diaminophenyl)diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 147506897
4-amino-3,6-bis[[4-[(2,4-diamino-5-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
CID 135848712
4-amino-5-hydroxy-3-(methyldiazenyl)-6-phenyldiazenylnaphthalene-2,7-disulfonic acid
CID 135854949
ACID BLACK 41 (C.I. 20480)
CID 137228286
4-amino-3-[[4-[(4-amino-2-hydroxyphenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-6-[(4-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 135853970
4-amino-5-hydroxy-3-[[4-[hydroxy(oxido)amino]phenyl]diazenyl]-6-[[4-[4-[(4-hydroxyphenyl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 135801493
4-amino-5-hydroxy-3-[(4-nitrophenyl)diazenyl]-6-phenyldiazenyl-7-sulfonaphthalene-2-sulfonate
CID 135465269
5-amino-4-hydroxy-3-[[4-[4-[(4-hydroxyphenyl)diazenyl]phenyl]phenyl]diazenyl]-6-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 135422069
disodium;4-amino-5-hydroxy-3,6-bis[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonate
CID 135666467
4-amino-3-[[4-[[4-[(1-amino-8-hydroxy-7-phenyldiazenyl-3,6-disulfonaphthalen-2-yl)diazenyl]phenyl]carbamoylamino]phenyl]diazenyl]-5-hydroxy-6-phenyldiazenylnaphthalene-2,7-disulfonic acid
CID 135571061

Frequently Asked Questions

What is the IUPAC name of disodium;4-[[4-[[8-amino-1-hydroxy-7-[[4-[(4-oxidophenyl)diazenyl]phenyl]diazenyl]-3,6-disulfonaphthalen-2-yl]diazenyl]phenyl]diazenyl]phenolate?
The IUPAC name of disodium;4-[[4-[[8-amino-1-hydroxy-7-[[4-[(4-oxidophenyl)diazenyl]phenyl]diazenyl]-3,6-disulfonaphthalen-2-yl]diazenyl]phenyl]diazenyl]phenolate (CID 136785089) is disodium;4-[[4-[[8-amino-1-hydroxy-7-[[4-[(4-oxidophenyl)diazenyl]phenyl]diazenyl]-3,6-disulfonaphthalen-2-yl]diazenyl]phenyl]diazenyl]phenolate.
What is the SMILES notation for disodium;4-[[4-[[8-amino-1-hydroxy-7-[[4-[(4-oxidophenyl)diazenyl]phenyl]diazenyl]-3,6-disulfonaphthalen-2-yl]diazenyl]phenyl]diazenyl]phenolate?
The canonical SMILES for disodium;4-[[4-[[8-amino-1-hydroxy-7-[[4-[(4-oxidophenyl)diazenyl]phenyl]diazenyl]-3,6-disulfonaphthalen-2-yl]diazenyl]phenyl]diazenyl]phenolate is Nc1c(/N=N/c2ccc(/N=N/c3ccc([O-])cc3)cc2)c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3ccc(/N=N/c4ccc([O-])cc4)cc3)c(O)c12.[Na+].[Na+].
What is the InChIKey of disodium;4-[[4-[[8-amino-1-hydroxy-7-[[4-[(4-oxidophenyl)diazenyl]phenyl]diazenyl]-3,6-disulfonaphthalen-2-yl]diazenyl]phenyl]diazenyl]phenolate?
The InChIKey is DNVHYHYYCPBMDM-DVHPDLMWSA-L. The full InChI is InChI=1S/C34H25N9O9S2.2Na/c35-31-30-19(17-28(53(47,48)49)32(31)42-40-22-5-1-20(2-6-22)36-38-24-9-13-26(44)14-10-24)18-29(54(50,51)52)33(34(30)46)43-41-23-7-3-21(4-8-23)37-39-25-11-15-27(45)16-12-25;;/h1-18,44-46H,35H2,(H,47,48,49)(H,50,51,52);;/q;2*+1/p-2/b38-36+,39-37+,42-40+,43-41+;;.
What are the key properties of disodium;4-[[4-[[8-amino-1-hydroxy-7-[[4-[(4-oxidophenyl)diazenyl]phenyl]diazenyl]-3,6-disulfonaphthalen-2-yl]diazenyl]phenyl]diazenyl]phenolate?
disodium;4-[[4-[[8-amino-1-hydroxy-7-[[4-[(4-oxidophenyl)diazenyl]phenyl]diazenyl]-3,6-disulfonaphthalen-2-yl]diazenyl]phenyl]diazenyl]phenolate has a molecular weight of 811.73 g/mol, XLogP of 2.44, 10 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;4-[[4-[[8-amino-1-hydroxy-7-[[4-[(4-oxidophenyl)diazenyl]phenyl]diazenyl]-3,6-disulfonaphthalen-2-yl]diazenyl]phenyl]diazenyl]phenolate is sourced from PubChem (CID 136785089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).