disodium;4-[[3-[4-[2,4-dihydroxy-5-(hydroxymethyl)-3-[(4-sulfonatonaphthalen-1-yl)diazenyl]phenyl]phenyl]-2,4-dihydroxy-5-(hydroxymethyl)phenyl]diazenyl]naphthalene-1-sulfonate

C40H28N4Na2O12S2 — CID 135548057

IUPACdisodium;4-[[3-[4-[2,4-dihydroxy-5-(hydroxymethyl)-3-[(4-sulfonatonaphthalen-1-yl)diazenyl]phenyl]phenyl]-2,4-dihydroxy-5-(hydroxymethyl)phenyl]diazenyl]naphthalene-1-sulfonate
SMILESO=S(=O)([O-])c1ccc(/N=N/c2cc(CO)c(O)c(-c3ccc(-c4cc(CO)c(O)c(/N=N/c5ccc(S(=O)(=O)[O-])c6ccccc56)c4O)cc3)c2O)c2ccccc12.[Na+].[Na+]
InChIInChI=1S/C40H30N4O12S2.2Na/c45-19-23-17-29(39(49)36(38(23)48)44-42-31-14-16-34(58(54,55)56)28-8-4-2-6-26(28)31)21-9-11-22(12-10-21)35-37(47)24(20-46)18-32(40(35)50)43-41-30-13-15-33(57(51,52)53)27-7-3-1-5-25(27)30;;/h1-18,45-50H,19-20H2,(H,51,52,53)(H,54,55,56);;/q;2*+1/p-2/b43-41+,44-42+;;
InChIKeyUMQAPEZFDSPGFZ-KNZLDKEQSA-L
MW866.79 g/mol
LogP1.78
Rot. Bonds10

About disodium;4-[[3-[4-[2,4-dihydroxy-5-(hydroxymethyl)-3-[(4-sulfonatonaphthalen-1-yl)diazenyl]phenyl]phenyl]-2,4-dihydroxy-5-(hydroxymethyl)phenyl]diazenyl]naphthalene-1-sulfonate

disodium;4-[[3-[4-[2,4-dihydroxy-5-(hydroxymethyl)-3-[(4-sulfonatonaphthalen-1-yl)diazenyl]phenyl]phenyl]-2,4-dihydroxy-5-(hydroxymethyl)phenyl]diazenyl]naphthalene-1-sulfonate (PubChem CID 135548057) has the molecular formula C40H28N4Na2O12S2 and a molecular weight of 866.79 g/mol. Its IUPAC name is disodium;4-[[3-[4-[2,4-dihydroxy-5-(hydroxymethyl)-3-[(4-sulfonatonaphthalen-1-yl)diazenyl]phenyl]phenyl]-2,4-dihydroxy-5-(hydroxymethyl)phenyl]diazenyl]naphthalene-1-sulfonate.

Molecular Properties

Compound Namedisodium;4-[[3-[4-[2,4-dihydroxy-5-(hydroxymethyl)-3-[(4-sulfonatonaphthalen-1-yl)diazenyl]phenyl]phenyl]-2,4-dihydroxy-5-(hydroxymethyl)phenyl]diazenyl]naphthalene-1-sulfonate
PubChem CID135548057
Molecular FormulaC40H28N4Na2O12S2
Molecular Weight866.79 g/mol
Exact Mass866.09
IUPAC Namedisodium;4-[[3-[4-[2,4-dihydroxy-5-(hydroxymethyl)-3-[(4-sulfonatonaphthalen-1-yl)diazenyl]phenyl]phenyl]-2,4-dihydroxy-5-(hydroxymethyl)phenyl]diazenyl]naphthalene-1-sulfonate
SMILESO=S(=O)([O-])c1ccc(/N=N/c2cc(CO)c(O)c(-c3ccc(-c4cc(CO)c(O)c(/N=N/c5ccc(S(=O)(=O)[O-])c6ccccc56)c4O)cc3)c2O)c2ccccc12.[Na+].[Na+]
InChIInChI=1S/C40H30N4O12S2.2Na/c45-19-23-17-29(39(49)36(38(23)48)44-42-31-14-16-34(58(54,55)56)28-8-4-2-6-26(28)31)21-9-11-22(12-10-21)35-37(47)24(20-46)18-32(40(35)50)43-41-30-13-15-33(57(51,52)53)27-7-3-1-5-25(27)30;;/h1-18,45-50H,19-20H2,(H,51,52,53)(H,54,55,56);;/q;2*+1/p-2/b43-41+,44-42+;;
InChIKeyUMQAPEZFDSPGFZ-KNZLDKEQSA-L
XLogP1.78
TPSA285.22 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500866.79
LogP ≤ 51.78
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

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'}

Analyze disodium;4-[[3-[4-[2,4-dihydroxy-5-(hydroxymethyl)-3-[(4-sulfonatonaphthalen-1-yl)diazenyl]phenyl]phenyl]-2,4-dihydroxy-5-(hydroxymethyl)phenyl]diazenyl]naphthalene-1-sulfonate with MolForge

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Related Compounds

3-hydroxy-7-sulfo-4-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonate
CID 162315735
disodium;4-[(1-oxido-4-sulfonaphthalen-2-yl)diazenyl]naphthalene-1-sulfonate
CID 57483330
disodium;2-hydroxy-5-[[4-[4-[[4-[(1-hydroxy-4-sulfonatonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]phenyl]diazenyl]benzoate
CID 165362969
carbanylium;7-hydroxy-8-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonate
CID 160526202
disodium;7-anilino-4-hydroxy-3-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonate
CID 135755703
3-hydroxy-4-[(1-hydroxynaphthalen-2-yl)diazenyl]naphthalene-1-sulfonate
CID 5101510
trisodium;4-[2,6-dihydroxy-3,5-bis[(4-sulfonatophenyl)diazenyl]phenyl]benzenesulfonate
CID 165363995
sodium 3-hydroxy-4-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2,7-disulfonic acid
CID 135436497
sodium;hydride;3-hydroxy-4-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2,7-disulfonic acid
CID 173363893
sodium 5-[[4-[4-[[2,4-dihydroxy-3-[(4-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 135422075
disodium;2-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-[(4-sulfonatophenyl)diazenyl]benzenesulfonate
CID 20170
disodium;2-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1,5-disulfonate
CID 3034835

Frequently Asked Questions

What is the IUPAC name of disodium;4-[[3-[4-[2,4-dihydroxy-5-(hydroxymethyl)-3-[(4-sulfonatonaphthalen-1-yl)diazenyl]phenyl]phenyl]-2,4-dihydroxy-5-(hydroxymethyl)phenyl]diazenyl]naphthalene-1-sulfonate?
The IUPAC name of disodium;4-[[3-[4-[2,4-dihydroxy-5-(hydroxymethyl)-3-[(4-sulfonatonaphthalen-1-yl)diazenyl]phenyl]phenyl]-2,4-dihydroxy-5-(hydroxymethyl)phenyl]diazenyl]naphthalene-1-sulfonate (CID 135548057) is disodium;4-[[3-[4-[2,4-dihydroxy-5-(hydroxymethyl)-3-[(4-sulfonatonaphthalen-1-yl)diazenyl]phenyl]phenyl]-2,4-dihydroxy-5-(hydroxymethyl)phenyl]diazenyl]naphthalene-1-sulfonate.
What is the SMILES notation for disodium;4-[[3-[4-[2,4-dihydroxy-5-(hydroxymethyl)-3-[(4-sulfonatonaphthalen-1-yl)diazenyl]phenyl]phenyl]-2,4-dihydroxy-5-(hydroxymethyl)phenyl]diazenyl]naphthalene-1-sulfonate?
The canonical SMILES for disodium;4-[[3-[4-[2,4-dihydroxy-5-(hydroxymethyl)-3-[(4-sulfonatonaphthalen-1-yl)diazenyl]phenyl]phenyl]-2,4-dihydroxy-5-(hydroxymethyl)phenyl]diazenyl]naphthalene-1-sulfonate is O=S(=O)([O-])c1ccc(/N=N/c2cc(CO)c(O)c(-c3ccc(-c4cc(CO)c(O)c(/N=N/c5ccc(S(=O)(=O)[O-])c6ccccc56)c4O)cc3)c2O)c2ccccc12.[Na+].[Na+].
What is the InChIKey of disodium;4-[[3-[4-[2,4-dihydroxy-5-(hydroxymethyl)-3-[(4-sulfonatonaphthalen-1-yl)diazenyl]phenyl]phenyl]-2,4-dihydroxy-5-(hydroxymethyl)phenyl]diazenyl]naphthalene-1-sulfonate?
The InChIKey is UMQAPEZFDSPGFZ-KNZLDKEQSA-L. The full InChI is InChI=1S/C40H30N4O12S2.2Na/c45-19-23-17-29(39(49)36(38(23)48)44-42-31-14-16-34(58(54,55)56)28-8-4-2-6-26(28)31)21-9-11-22(12-10-21)35-37(47)24(20-46)18-32(40(35)50)43-41-30-13-15-33(57(51,52)53)27-7-3-1-5-25(27)30;;/h1-18,45-50H,19-20H2,(H,51,52,53)(H,54,55,56);;/q;2*+1/p-2/b43-41+,44-42+;;.
What are the key properties of disodium;4-[[3-[4-[2,4-dihydroxy-5-(hydroxymethyl)-3-[(4-sulfonatonaphthalen-1-yl)diazenyl]phenyl]phenyl]-2,4-dihydroxy-5-(hydroxymethyl)phenyl]diazenyl]naphthalene-1-sulfonate?
disodium;4-[[3-[4-[2,4-dihydroxy-5-(hydroxymethyl)-3-[(4-sulfonatonaphthalen-1-yl)diazenyl]phenyl]phenyl]-2,4-dihydroxy-5-(hydroxymethyl)phenyl]diazenyl]naphthalene-1-sulfonate has a molecular weight of 866.79 g/mol, XLogP of 1.78, 10 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;4-[[3-[4-[2,4-dihydroxy-5-(hydroxymethyl)-3-[(4-sulfonatonaphthalen-1-yl)diazenyl]phenyl]phenyl]-2,4-dihydroxy-5-(hydroxymethyl)phenyl]diazenyl]naphthalene-1-sulfonate is sourced from PubChem (CID 135548057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).