sodium;2-[(2-aminonaphthalen-1-yl)diazenyl]-5-nitrophenolate;chromium;2-(2-hydroxyethylamino)ethanol;8-hydroxyquinoline-7-sulfonic acid

C29H29CrN6NaO9S — CID 163360280

IUPACsodium;2-[(2-aminonaphthalen-1-yl)diazenyl]-5-nitrophenolate;chromium;2-(2-hydroxyethylamino)ethanol;8-hydroxyquinoline-7-sulfonic acid
SMILESNc1ccc2ccccc2c1/N=N/c1ccc([N+](=O)[O-])cc1[O-].O=S(=O)(O)c1ccc2cccnc2c1O.OCCNCCO.[Cr].[Na+]
InChIInChI=1S/C16H12N4O3.C9H7NO4S.C4H11NO2.Cr.Na/c17-13-7-5-10-3-1-2-4-12(10)16(13)19-18-14-8-6-11(20(22)23)9-15(14)21;11-9-7(15(12,13)14)4-3-6-2-1-5-10-8(6)9;6-3-1-5-2-4-7;;/h1-9,21H,17H2;1-5,11H,(H,12,13,14);5-7H,1-4H2;;/q;;;;+1/p-1/b19-18+;;;;
InChIKeyVKYCILLQWOMCSJ-UJWNJGKXSA-M
MW712.64 g/mol
LogP0.57
Rot. Bonds8

About sodium;2-[(2-aminonaphthalen-1-yl)diazenyl]-5-nitrophenolate;chromium;2-(2-hydroxyethylamino)ethanol;8-hydroxyquinoline-7-sulfonic acid

sodium;2-[(2-aminonaphthalen-1-yl)diazenyl]-5-nitrophenolate;chromium;2-(2-hydroxyethylamino)ethanol;8-hydroxyquinoline-7-sulfonic acid (PubChem CID 163360280) has the molecular formula C29H29CrN6NaO9S and a molecular weight of 712.64 g/mol. Its IUPAC name is sodium;2-[(2-aminonaphthalen-1-yl)diazenyl]-5-nitrophenolate;chromium;2-(2-hydroxyethylamino)ethanol;8-hydroxyquinoline-7-sulfonic acid.

Molecular Properties

Compound Namesodium;2-[(2-aminonaphthalen-1-yl)diazenyl]-5-nitrophenolate;chromium;2-(2-hydroxyethylamino)ethanol;8-hydroxyquinoline-7-sulfonic acid
PubChem CID163360280
Molecular FormulaC29H29CrN6NaO9S
Molecular Weight712.64 g/mol
Exact Mass712.10
IUPAC Namesodium;2-[(2-aminonaphthalen-1-yl)diazenyl]-5-nitrophenolate;chromium;2-(2-hydroxyethylamino)ethanol;8-hydroxyquinoline-7-sulfonic acid
SMILESNc1ccc2ccccc2c1/N=N/c1ccc([N+](=O)[O-])cc1[O-].O=S(=O)(O)c1ccc2cccnc2c1O.OCCNCCO.[Cr].[Na+]
InChIInChI=1S/C16H12N4O3.C9H7NO4S.C4H11NO2.Cr.Na/c17-13-7-5-10-3-1-2-4-12(10)16(13)19-18-14-8-6-11(20(22)23)9-15(14)21;11-9-7(15(12,13)14)4-3-6-2-1-5-10-8(6)9;6-3-1-5-2-4-7;;/h1-9,21H,17H2;1-5,11H,(H,12,13,14);5-7H,1-4H2;;/q;;;;+1/p-1/b19-18+;;;;
InChIKeyVKYCILLQWOMCSJ-UJWNJGKXSA-M
XLogP0.57
TPSA256.92 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500712.64
LogP ≤ 50.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium;2-[(2-aminonaphthalen-1-yl)diazenyl]-5-nitrophenolate;chromium;2-(2-hydroxyethylamino)ethanol;8-hydroxyquinoline-7-sulfonic acid?
The IUPAC name of sodium;2-[(2-aminonaphthalen-1-yl)diazenyl]-5-nitrophenolate;chromium;2-(2-hydroxyethylamino)ethanol;8-hydroxyquinoline-7-sulfonic acid (CID 163360280) is sodium;2-[(2-aminonaphthalen-1-yl)diazenyl]-5-nitrophenolate;chromium;2-(2-hydroxyethylamino)ethanol;8-hydroxyquinoline-7-sulfonic acid.
What is the SMILES notation for sodium;2-[(2-aminonaphthalen-1-yl)diazenyl]-5-nitrophenolate;chromium;2-(2-hydroxyethylamino)ethanol;8-hydroxyquinoline-7-sulfonic acid?
The canonical SMILES for sodium;2-[(2-aminonaphthalen-1-yl)diazenyl]-5-nitrophenolate;chromium;2-(2-hydroxyethylamino)ethanol;8-hydroxyquinoline-7-sulfonic acid is Nc1ccc2ccccc2c1/N=N/c1ccc([N+](=O)[O-])cc1[O-].O=S(=O)(O)c1ccc2cccnc2c1O.OCCNCCO.[Cr].[Na+].
What is the InChIKey of sodium;2-[(2-aminonaphthalen-1-yl)diazenyl]-5-nitrophenolate;chromium;2-(2-hydroxyethylamino)ethanol;8-hydroxyquinoline-7-sulfonic acid?
The InChIKey is VKYCILLQWOMCSJ-UJWNJGKXSA-M. The full InChI is InChI=1S/C16H12N4O3.C9H7NO4S.C4H11NO2.Cr.Na/c17-13-7-5-10-3-1-2-4-12(10)16(13)19-18-14-8-6-11(20(22)23)9-15(14)21;11-9-7(15(12,13)14)4-3-6-2-1-5-10-8(6)9;6-3-1-5-2-4-7;;/h1-9,21H,17H2;1-5,11H,(H,12,13,14);5-7H,1-4H2;;/q;;;;+1/p-1/b19-18+;;;;.
What are the key properties of sodium;2-[(2-aminonaphthalen-1-yl)diazenyl]-5-nitrophenolate;chromium;2-(2-hydroxyethylamino)ethanol;8-hydroxyquinoline-7-sulfonic acid?
sodium;2-[(2-aminonaphthalen-1-yl)diazenyl]-5-nitrophenolate;chromium;2-(2-hydroxyethylamino)ethanol;8-hydroxyquinoline-7-sulfonic acid has a molecular weight of 712.64 g/mol, XLogP of 0.57, 8 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-[(2-aminonaphthalen-1-yl)diazenyl]-5-nitrophenolate;chromium;2-(2-hydroxyethylamino)ethanol;8-hydroxyquinoline-7-sulfonic acid is sourced from PubChem (CID 163360280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).