disodium;4-acetamido-6-[(4-dodecylphenyl)diazenyl]-5-hydroxy-7H-naphthalen-7-ide-2-sulfonate

C30H37N3Na2O5S — CID 58371337

IUPACdisodium;4-acetamido-6-[(4-dodecylphenyl)diazenyl]-5-hydroxy-7H-naphthalen-7-ide-2-sulfonate
SMILESCCCCCCCCCCCCc1ccc(/N=N/c2[c-]cc3cc(S(=O)(=O)[O-])cc(NC(C)=O)c3c2O)cc1.[Na+].[Na+]
InChIInChI=1S/C30H38N3O5S.2Na/c1-3-4-5-6-7-8-9-10-11-12-13-23-14-17-25(18-15-23)32-33-27-19-16-24-20-26(39(36,37)38)21-28(31-22(2)34)29(24)30(27)35;;/h14-18,20-21,35H,3-13H2,1-2H3,(H,31,34)(H,36,37,38);;/q-1;2*+1/p-1/b33-32+;;
InChIKeyWTUYEVNWUGFAEA-BZAYTVMESA-M
MW597.69 g/mol
LogP2.09
Rot. Bonds15

About disodium;4-acetamido-6-[(4-dodecylphenyl)diazenyl]-5-hydroxy-7H-naphthalen-7-ide-2-sulfonate

disodium;4-acetamido-6-[(4-dodecylphenyl)diazenyl]-5-hydroxy-7H-naphthalen-7-ide-2-sulfonate (PubChem CID 58371337) has the molecular formula C30H37N3Na2O5S and a molecular weight of 597.69 g/mol. Its IUPAC name is disodium;4-acetamido-6-[(4-dodecylphenyl)diazenyl]-5-hydroxy-7H-naphthalen-7-ide-2-sulfonate.

Molecular Properties

Compound Namedisodium;4-acetamido-6-[(4-dodecylphenyl)diazenyl]-5-hydroxy-7H-naphthalen-7-ide-2-sulfonate
PubChem CID58371337
Molecular FormulaC30H37N3Na2O5S
Molecular Weight597.69 g/mol
Exact Mass597.22
IUPAC Namedisodium;4-acetamido-6-[(4-dodecylphenyl)diazenyl]-5-hydroxy-7H-naphthalen-7-ide-2-sulfonate
SMILESCCCCCCCCCCCCc1ccc(/N=N/c2[c-]cc3cc(S(=O)(=O)[O-])cc(NC(C)=O)c3c2O)cc1.[Na+].[Na+]
InChIInChI=1S/C30H38N3O5S.2Na/c1-3-4-5-6-7-8-9-10-11-12-13-23-14-17-25(18-15-23)32-33-27-19-16-24-20-26(39(36,37)38)21-28(31-22(2)34)29(24)30(27)35;;/h14-18,20-21,35H,3-13H2,1-2H3,(H,31,34)(H,36,37,38);;/q-1;2*+1/p-1/b33-32+;;
InChIKeyWTUYEVNWUGFAEA-BZAYTVMESA-M
XLogP2.09
TPSA131.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.69
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

5-acetamido-3-[(4-acetamidophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonate
CID 5181158
5-(decanoylamino)-4-hydroxy-3-[[4-[(6Z)-6-hydroxyiminohexyl]phenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 136898111
sodium 4-pentatetracontylbenzenesulfonate
CID 101306653
4-nonylbenzenesulfonate
CID 15764481
4-icosylbenzenesulfonate
CID 59513322
calcium bis(4-nonatriacontylbenzenesulfonate)
CID 101306547
azanium 4-tridecylbenzenesulfonate
CID 22833410
barium(2+);bis(4-pentacosylbenzenesulfonate)
CID 101306304
potassium 4-hentetracontylbenzenesulfonate
CID 101306579
zinc bis(4-undecylbenzenesulfonate)
CID 101317785
calcium bis(4-tetratetracontylbenzenesulfonate)
CID 101306636
potassium 4-tetratriacontylbenzenesulfonate
CID 101306457

Frequently Asked Questions

What is the IUPAC name of disodium;4-acetamido-6-[(4-dodecylphenyl)diazenyl]-5-hydroxy-7H-naphthalen-7-ide-2-sulfonate?
The IUPAC name of disodium;4-acetamido-6-[(4-dodecylphenyl)diazenyl]-5-hydroxy-7H-naphthalen-7-ide-2-sulfonate (CID 58371337) is disodium;4-acetamido-6-[(4-dodecylphenyl)diazenyl]-5-hydroxy-7H-naphthalen-7-ide-2-sulfonate.
What is the SMILES notation for disodium;4-acetamido-6-[(4-dodecylphenyl)diazenyl]-5-hydroxy-7H-naphthalen-7-ide-2-sulfonate?
The canonical SMILES for disodium;4-acetamido-6-[(4-dodecylphenyl)diazenyl]-5-hydroxy-7H-naphthalen-7-ide-2-sulfonate is CCCCCCCCCCCCc1ccc(/N=N/c2[c-]cc3cc(S(=O)(=O)[O-])cc(NC(C)=O)c3c2O)cc1.[Na+].[Na+].
What is the InChIKey of disodium;4-acetamido-6-[(4-dodecylphenyl)diazenyl]-5-hydroxy-7H-naphthalen-7-ide-2-sulfonate?
The InChIKey is WTUYEVNWUGFAEA-BZAYTVMESA-M. The full InChI is InChI=1S/C30H38N3O5S.2Na/c1-3-4-5-6-7-8-9-10-11-12-13-23-14-17-25(18-15-23)32-33-27-19-16-24-20-26(39(36,37)38)21-28(31-22(2)34)29(24)30(27)35;;/h14-18,20-21,35H,3-13H2,1-2H3,(H,31,34)(H,36,37,38);;/q-1;2*+1/p-1/b33-32+;;.
What are the key properties of disodium;4-acetamido-6-[(4-dodecylphenyl)diazenyl]-5-hydroxy-7H-naphthalen-7-ide-2-sulfonate?
disodium;4-acetamido-6-[(4-dodecylphenyl)diazenyl]-5-hydroxy-7H-naphthalen-7-ide-2-sulfonate has a molecular weight of 597.69 g/mol, XLogP of 2.09, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;4-acetamido-6-[(4-dodecylphenyl)diazenyl]-5-hydroxy-7H-naphthalen-7-ide-2-sulfonate is sourced from PubChem (CID 58371337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).