disodium;7-benzamido-4-hydroxy-3-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]naphthalene-2-sulfonate

C29H19N5Na2O8S2 — CID 17462

IUPACdisodium;7-benzamido-4-hydroxy-3-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]naphthalene-2-sulfonate
SMILESO=C(Nc1ccc2c(O)c(/N=N/c3ccc(/N=N/c4ccc(S(=O)(=O)[O-])cc4)cc3)c(S(=O)(=O)[O-])cc2c1)c1ccccc1.[Na+].[Na+]
InChIInChI=1S/C29H21N5O8S2.2Na/c35-28-25-15-12-23(30-29(36)18-4-2-1-3-5-18)16-19(25)17-26(44(40,41)42)27(28)34-33-21-8-6-20(7-9-21)31-32-22-10-13-24(14-11-22)43(37,38)39;;/h1-17,35H,(H,30,36)(H,37,38,39)(H,40,41,42);;/q;2*+1/p-2/b32-31+,34-33+;;
InChIKeyUFUQRRYHIHJMPB-DUCFOALUSA-L
MW675.61 g/mol
LogP0.44
Rot. Bonds8

About disodium;7-benzamido-4-hydroxy-3-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]naphthalene-2-sulfonate

disodium;7-benzamido-4-hydroxy-3-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]naphthalene-2-sulfonate (PubChem CID 17462) has the molecular formula C29H19N5Na2O8S2 and a molecular weight of 675.61 g/mol. Its IUPAC name is disodium;7-benzamido-4-hydroxy-3-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]naphthalene-2-sulfonate.

Molecular Properties

Compound Namedisodium;7-benzamido-4-hydroxy-3-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]naphthalene-2-sulfonate
PubChem CID17462
Molecular FormulaC29H19N5Na2O8S2
Molecular Weight675.61 g/mol
Exact Mass675.05
IUPAC Namedisodium;7-benzamido-4-hydroxy-3-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]naphthalene-2-sulfonate
SMILESO=C(Nc1ccc2c(O)c(/N=N/c3ccc(/N=N/c4ccc(S(=O)(=O)[O-])cc4)cc3)c(S(=O)(=O)[O-])cc2c1)c1ccccc1.[Na+].[Na+]
InChIInChI=1S/C29H21N5O8S2.2Na/c35-28-25-15-12-23(30-29(36)18-4-2-1-3-5-18)16-19(25)17-26(44(40,41)42)27(28)34-33-21-8-6-20(7-9-21)31-32-22-10-13-24(14-11-22)43(37,38)39;;/h1-17,35H,(H,30,36)(H,37,38,39)(H,40,41,42);;/q;2*+1/p-2/b32-31+,34-33+;;
InChIKeyUFUQRRYHIHJMPB-DUCFOALUSA-L
XLogP0.44
TPSA213.17 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.61
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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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Frequently Asked Questions

What is the IUPAC name of disodium;7-benzamido-4-hydroxy-3-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]naphthalene-2-sulfonate?
The IUPAC name of disodium;7-benzamido-4-hydroxy-3-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]naphthalene-2-sulfonate (CID 17462) is disodium;7-benzamido-4-hydroxy-3-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]naphthalene-2-sulfonate.
What is the SMILES notation for disodium;7-benzamido-4-hydroxy-3-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]naphthalene-2-sulfonate?
The canonical SMILES for disodium;7-benzamido-4-hydroxy-3-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]naphthalene-2-sulfonate is O=C(Nc1ccc2c(O)c(/N=N/c3ccc(/N=N/c4ccc(S(=O)(=O)[O-])cc4)cc3)c(S(=O)(=O)[O-])cc2c1)c1ccccc1.[Na+].[Na+].
What is the InChIKey of disodium;7-benzamido-4-hydroxy-3-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]naphthalene-2-sulfonate?
The InChIKey is UFUQRRYHIHJMPB-DUCFOALUSA-L. The full InChI is InChI=1S/C29H21N5O8S2.2Na/c35-28-25-15-12-23(30-29(36)18-4-2-1-3-5-18)16-19(25)17-26(44(40,41)42)27(28)34-33-21-8-6-20(7-9-21)31-32-22-10-13-24(14-11-22)43(37,38)39;;/h1-17,35H,(H,30,36)(H,37,38,39)(H,40,41,42);;/q;2*+1/p-2/b32-31+,34-33+;;.
What are the key properties of disodium;7-benzamido-4-hydroxy-3-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]naphthalene-2-sulfonate?
disodium;7-benzamido-4-hydroxy-3-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]naphthalene-2-sulfonate has a molecular weight of 675.61 g/mol, XLogP of 0.44, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;7-benzamido-4-hydroxy-3-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]naphthalene-2-sulfonate is sourced from PubChem (CID 17462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).