disodium;(6Z)-4-amino-3-[[4-[4-[(2,4-diaminophenyl)diazenyl]phenyl]phenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonate

C34H25N9Na2O7S2 — CID 5359662

IUPACdisodium;(6Z)-4-amino-3-[[4-[4-[(2,4-diaminophenyl)diazenyl]phenyl]phenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonate
SMILESNc1ccc(/N=N/c2ccc(-c3ccc(/N=N/c4c(S(=O)(=O)[O-])cc5c(c4N)C(=O)/C(=N/Nc4ccccc4)C(S(=O)(=O)[O-])=C5)cc3)cc2)c(N)c1.[Na+].[Na+]
InChIInChI=1S/C34H27N9O7S2.2Na/c35-22-10-15-27(26(36)18-22)41-38-24-11-6-19(7-12-24)20-8-13-25(14-9-20)40-42-32-28(51(45,46)47)16-21-17-29(52(48,49)50)33(34(44)30(21)31(32)37)43-39-23-4-2-1-3-5-23;;/h1-18,39H,35-37H2,(H,45,46,47)(H,48,49,50);;/q;2*+1/p-2/b41-38+,42-40+,43-33+;;
InChIKeyOLVNAWLXZDRGPL-DOTDHQRHSA-L
MW781.74 g/mol
LogP0.39
Rot. Bonds9

About disodium;(6Z)-4-amino-3-[[4-[4-[(2,4-diaminophenyl)diazenyl]phenyl]phenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonate

disodium;(6Z)-4-amino-3-[[4-[4-[(2,4-diaminophenyl)diazenyl]phenyl]phenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonate (PubChem CID 5359662) has the molecular formula C34H25N9Na2O7S2 and a molecular weight of 781.74 g/mol. Its IUPAC name is disodium;(6Z)-4-amino-3-[[4-[4-[(2,4-diaminophenyl)diazenyl]phenyl]phenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonate.

Molecular Properties

Compound Namedisodium;(6Z)-4-amino-3-[[4-[4-[(2,4-diaminophenyl)diazenyl]phenyl]phenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonate
PubChem CID5359662
Molecular FormulaC34H25N9Na2O7S2
Molecular Weight781.74 g/mol
Exact Mass781.11
IUPAC Namedisodium;(6Z)-4-amino-3-[[4-[4-[(2,4-diaminophenyl)diazenyl]phenyl]phenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonate
SMILESNc1ccc(/N=N/c2ccc(-c3ccc(/N=N/c4c(S(=O)(=O)[O-])cc5c(c4N)C(=O)/C(=N/Nc4ccccc4)C(S(=O)(=O)[O-])=C5)cc3)cc2)c(N)c1.[Na+].[Na+]
InChIInChI=1S/C34H27N9O7S2.2Na/c35-22-10-15-27(26(36)18-22)41-38-24-11-6-19(7-12-24)20-8-13-25(14-9-20)40-42-32-28(51(45,46)47)16-21-17-29(52(48,49)50)33(34(44)30(21)31(32)37)43-39-23-4-2-1-3-5-23;;/h1-18,39H,35-37H2,(H,45,46,47)(H,48,49,50);;/q;2*+1/p-2/b41-38+,42-40+,43-33+;;
InChIKeyOLVNAWLXZDRGPL-DOTDHQRHSA-L
XLogP0.39
TPSA283.36 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.74
LogP ≤ 50.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of disodium;(6Z)-4-amino-3-[[4-[4-[(2,4-diaminophenyl)diazenyl]phenyl]phenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonate?
The IUPAC name of disodium;(6Z)-4-amino-3-[[4-[4-[(2,4-diaminophenyl)diazenyl]phenyl]phenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonate (CID 5359662) is disodium;(6Z)-4-amino-3-[[4-[4-[(2,4-diaminophenyl)diazenyl]phenyl]phenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonate.
What is the SMILES notation for disodium;(6Z)-4-amino-3-[[4-[4-[(2,4-diaminophenyl)diazenyl]phenyl]phenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonate?
The canonical SMILES for disodium;(6Z)-4-amino-3-[[4-[4-[(2,4-diaminophenyl)diazenyl]phenyl]phenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonate is Nc1ccc(/N=N/c2ccc(-c3ccc(/N=N/c4c(S(=O)(=O)[O-])cc5c(c4N)C(=O)/C(=N/Nc4ccccc4)C(S(=O)(=O)[O-])=C5)cc3)cc2)c(N)c1.[Na+].[Na+].
What is the InChIKey of disodium;(6Z)-4-amino-3-[[4-[4-[(2,4-diaminophenyl)diazenyl]phenyl]phenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonate?
The InChIKey is OLVNAWLXZDRGPL-DOTDHQRHSA-L. The full InChI is InChI=1S/C34H27N9O7S2.2Na/c35-22-10-15-27(26(36)18-22)41-38-24-11-6-19(7-12-24)20-8-13-25(14-9-20)40-42-32-28(51(45,46)47)16-21-17-29(52(48,49)50)33(34(44)30(21)31(32)37)43-39-23-4-2-1-3-5-23;;/h1-18,39H,35-37H2,(H,45,46,47)(H,48,49,50);;/q;2*+1/p-2/b41-38+,42-40+,43-33+;;.
What are the key properties of disodium;(6Z)-4-amino-3-[[4-[4-[(2,4-diaminophenyl)diazenyl]phenyl]phenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonate?
disodium;(6Z)-4-amino-3-[[4-[4-[(2,4-diaminophenyl)diazenyl]phenyl]phenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonate has a molecular weight of 781.74 g/mol, XLogP of 0.39, 9 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(6Z)-4-amino-3-[[4-[4-[(2,4-diaminophenyl)diazenyl]phenyl]phenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonate is sourced from PubChem (CID 5359662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).