disodium;7-amino-4-hydroxy-3-[[4-[4-[(1-hydroxy-5-sulfonatonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]naphthalene-2-sulfonate

C34H25N5Na2O10S2 — CID 165363118

IUPACdisodium;7-amino-4-hydroxy-3-[[4-[4-[(1-hydroxy-5-sulfonatonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]naphthalene-2-sulfonate
SMILESCOc1cc(-c2ccc(/N=N/c3c(S(=O)(=O)[O-])cc4cc(N)ccc4c3O)c(OC)c2)ccc1/N=N/c1ccc2c(S(=O)(=O)[O-])cccc2c1O.[Na+].[Na+]
InChIInChI=1S/C34H27N5O10S2.2Na/c1-48-28-15-18(6-11-25(28)36-38-27-13-10-23-24(33(27)40)4-3-5-30(23)50(42,43)44)19-7-12-26(29(16-19)49-2)37-39-32-31(51(45,46)47)17-20-14-21(35)8-9-22(20)34(32)41;;/h3-17,40-41H,35H2,1-2H3,(H,42,43,44)(H,45,46,47);;/q;2*+1/p-2/b38-36+,39-37+;;
InChIKeySGOBYEXEDDQAAM-PYIFGEPISA-L
MW773.71 g/mol
LogP1.32
Rot. Bonds9

About disodium;7-amino-4-hydroxy-3-[[4-[4-[(1-hydroxy-5-sulfonatonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]naphthalene-2-sulfonate

disodium;7-amino-4-hydroxy-3-[[4-[4-[(1-hydroxy-5-sulfonatonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]naphthalene-2-sulfonate (PubChem CID 165363118) has the molecular formula C34H25N5Na2O10S2 and a molecular weight of 773.71 g/mol. Its IUPAC name is disodium;7-amino-4-hydroxy-3-[[4-[4-[(1-hydroxy-5-sulfonatonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]naphthalene-2-sulfonate.

Molecular Properties

Compound Namedisodium;7-amino-4-hydroxy-3-[[4-[4-[(1-hydroxy-5-sulfonatonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]naphthalene-2-sulfonate
PubChem CID165363118
Molecular FormulaC34H25N5Na2O10S2
Molecular Weight773.71 g/mol
Exact Mass773.08
IUPAC Namedisodium;7-amino-4-hydroxy-3-[[4-[4-[(1-hydroxy-5-sulfonatonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]naphthalene-2-sulfonate
SMILESCOc1cc(-c2ccc(/N=N/c3c(S(=O)(=O)[O-])cc4cc(N)ccc4c3O)c(OC)c2)ccc1/N=N/c1ccc2c(S(=O)(=O)[O-])cccc2c1O.[Na+].[Na+]
InChIInChI=1S/C34H27N5O10S2.2Na/c1-48-28-15-18(6-11-25(28)36-38-27-13-10-23-24(33(27)40)4-3-5-30(23)50(42,43)44)19-7-12-26(29(16-19)49-2)37-39-32-31(51(45,46)47)17-20-14-21(35)8-9-22(20)34(32)41;;/h3-17,40-41H,35H2,1-2H3,(H,42,43,44)(H,45,46,47);;/q;2*+1/p-2/b38-36+,39-37+;;
InChIKeySGOBYEXEDDQAAM-PYIFGEPISA-L
XLogP1.32
TPSA248.78 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.71
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

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

sodium 7-amino-4-hydroxy-3-[[4-[4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]naphthalene-2-sulfonic acid
CID 135422070
4-hydroxy-3-[[4-[4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-7-phenylnaphthalene-2-sulfonic acid
CID 135853648
sodium 6-amino-4-hydroxy-3-[(2-methoxy-4-phenyldiazenylphenyl)diazenyl]naphthalene-2-sulfonate
CID 135666524
3-[[4-[4-[(7-amino-2-hydroxynaphthalen-1-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 136814830
sodium 7-amino-4-hydroxy-3-phenyldiazenylnaphthalene-2-sulfonate
CID 135570888
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
tetrasodium;5-[[2-amino-6-[[4-[4-[[6-amino-5-[(5-carboxylato-4H-1,2,4-triazol-3-yl)diazenyl]-1-hydroxy-3-sulfonatonaphthalen-2-yl]diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-5-hydroxy-7-sulfonatonaphthalen-1-yl]diazenyl]-4H-1,2,4-triazole-3-carboxylate
CID 165363108
4-hydroxy-7-[[5-hydroxy-7-sulfonato-6-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalen-2-yl]carbamoylamino]-3-[(2-methoxyphenyl)diazenyl]naphthalene-2-sulfonate
CID 4186805
tetrasodium;3-[[4-[4-[(1,8-dihydroxy-3,6-disulfonatonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonate
CID 20174
7-amino-4-hydroxy-3-[[4-[(4-hydroxy-2-methoxyphenyl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]naphthalene-2-sulfonic acid
CID 137230687
tetrasodium;5-amino-1-[[4-[4-[(5-amino-4-hydroxy-2,7-disulfonatonaphthalen-1-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonate
CID 175920514
sodium 7-[(4-aminobenzoyl)amino]-4-hydroxy-3-[(2-methoxy-5-methylphenyl)diazenyl]naphthalene-2-sulfonate
CID 135666463

Frequently Asked Questions

What is the IUPAC name of disodium;7-amino-4-hydroxy-3-[[4-[4-[(1-hydroxy-5-sulfonatonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]naphthalene-2-sulfonate?
The IUPAC name of disodium;7-amino-4-hydroxy-3-[[4-[4-[(1-hydroxy-5-sulfonatonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]naphthalene-2-sulfonate (CID 165363118) is disodium;7-amino-4-hydroxy-3-[[4-[4-[(1-hydroxy-5-sulfonatonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]naphthalene-2-sulfonate.
What is the SMILES notation for disodium;7-amino-4-hydroxy-3-[[4-[4-[(1-hydroxy-5-sulfonatonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]naphthalene-2-sulfonate?
The canonical SMILES for disodium;7-amino-4-hydroxy-3-[[4-[4-[(1-hydroxy-5-sulfonatonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]naphthalene-2-sulfonate is COc1cc(-c2ccc(/N=N/c3c(S(=O)(=O)[O-])cc4cc(N)ccc4c3O)c(OC)c2)ccc1/N=N/c1ccc2c(S(=O)(=O)[O-])cccc2c1O.[Na+].[Na+].
What is the InChIKey of disodium;7-amino-4-hydroxy-3-[[4-[4-[(1-hydroxy-5-sulfonatonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]naphthalene-2-sulfonate?
The InChIKey is SGOBYEXEDDQAAM-PYIFGEPISA-L. The full InChI is InChI=1S/C34H27N5O10S2.2Na/c1-48-28-15-18(6-11-25(28)36-38-27-13-10-23-24(33(27)40)4-3-5-30(23)50(42,43)44)19-7-12-26(29(16-19)49-2)37-39-32-31(51(45,46)47)17-20-14-21(35)8-9-22(20)34(32)41;;/h3-17,40-41H,35H2,1-2H3,(H,42,43,44)(H,45,46,47);;/q;2*+1/p-2/b38-36+,39-37+;;.
What are the key properties of disodium;7-amino-4-hydroxy-3-[[4-[4-[(1-hydroxy-5-sulfonatonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]naphthalene-2-sulfonate?
disodium;7-amino-4-hydroxy-3-[[4-[4-[(1-hydroxy-5-sulfonatonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]naphthalene-2-sulfonate has a molecular weight of 773.71 g/mol, XLogP of 1.32, 9 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;7-amino-4-hydroxy-3-[[4-[4-[(1-hydroxy-5-sulfonatonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]naphthalene-2-sulfonate is sourced from PubChem (CID 165363118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).