sodium;2-[[5-(4-dimethylarsanylsulfonylphenyl)-8-methyl-2-oxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-3-ylidene]amino]oxy-4-hydroxybutanoic acid;hydride

C24H29AsN3NaO7S — CID 173147899

IUPACsodium;2-[[5-(4-dimethylarsanylsulfonylphenyl)-8-methyl-2-oxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-3-ylidene]amino]oxy-4-hydroxybutanoic acid;hydride
SMILESCN1CCc2c(-c3ccc(S(=O)(=O)[As](C)C)cc3)cc3c(c2C1)NC(=O)C3=NOC(CCO)C(=O)O.[H-].[Na+]
InChIInChI=1S/C24H28AsN3O7S.Na.H/c1-25(2)36(33,34)15-6-4-14(5-7-15)17-12-18-21(19-13-28(3)10-8-16(17)19)26-23(30)22(18)27-35-20(9-11-29)24(31)32;;/h4-7,12,20,29H,8-11,13H2,1-3H3,(H,31,32)(H,26,27,30);;/q;+1;-1
InChIKeyXNKIGZYCSVLLSH-UHFFFAOYSA-N
MW601.49 g/mol
LogP-1.01
Rot. Bonds8

About sodium;2-[[5-(4-dimethylarsanylsulfonylphenyl)-8-methyl-2-oxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-3-ylidene]amino]oxy-4-hydroxybutanoic acid;hydride

sodium;2-[[5-(4-dimethylarsanylsulfonylphenyl)-8-methyl-2-oxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-3-ylidene]amino]oxy-4-hydroxybutanoic acid;hydride (PubChem CID 173147899) has the molecular formula C24H29AsN3NaO7S and a molecular weight of 601.49 g/mol. Its IUPAC name is sodium;2-[[5-(4-dimethylarsanylsulfonylphenyl)-8-methyl-2-oxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-3-ylidene]amino]oxy-4-hydroxybutanoic acid;hydride.

Molecular Properties

Compound Namesodium;2-[[5-(4-dimethylarsanylsulfonylphenyl)-8-methyl-2-oxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-3-ylidene]amino]oxy-4-hydroxybutanoic acid;hydride
PubChem CID173147899
Molecular FormulaC24H29AsN3NaO7S
Molecular Weight601.49 g/mol
Exact Mass601.08
IUPAC Namesodium;2-[[5-(4-dimethylarsanylsulfonylphenyl)-8-methyl-2-oxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-3-ylidene]amino]oxy-4-hydroxybutanoic acid;hydride
SMILESCN1CCc2c(-c3ccc(S(=O)(=O)[As](C)C)cc3)cc3c(c2C1)NC(=O)C3=NOC(CCO)C(=O)O.[H-].[Na+]
InChIInChI=1S/C24H28AsN3O7S.Na.H/c1-25(2)36(33,34)15-6-4-14(5-7-15)17-12-18-21(19-13-28(3)10-8-16(17)19)26-23(30)22(18)27-35-20(9-11-29)24(31)32;;/h4-7,12,20,29H,8-11,13H2,1-3H3,(H,31,32)(H,26,27,30);;/q;+1;-1
InChIKeyXNKIGZYCSVLLSH-UHFFFAOYSA-N
XLogP-1.01
TPSA145.60 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.49
LogP ≤ 5-1.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium;2-[[5-(4-dimethylarsanylsulfonylphenyl)-8-methyl-2-oxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-3-ylidene]amino]oxy-4-hydroxybutanoic acid;hydride?
The IUPAC name of sodium;2-[[5-(4-dimethylarsanylsulfonylphenyl)-8-methyl-2-oxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-3-ylidene]amino]oxy-4-hydroxybutanoic acid;hydride (CID 173147899) is sodium;2-[[5-(4-dimethylarsanylsulfonylphenyl)-8-methyl-2-oxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-3-ylidene]amino]oxy-4-hydroxybutanoic acid;hydride.
What is the SMILES notation for sodium;2-[[5-(4-dimethylarsanylsulfonylphenyl)-8-methyl-2-oxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-3-ylidene]amino]oxy-4-hydroxybutanoic acid;hydride?
The canonical SMILES for sodium;2-[[5-(4-dimethylarsanylsulfonylphenyl)-8-methyl-2-oxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-3-ylidene]amino]oxy-4-hydroxybutanoic acid;hydride is CN1CCc2c(-c3ccc(S(=O)(=O)[As](C)C)cc3)cc3c(c2C1)NC(=O)C3=NOC(CCO)C(=O)O.[H-].[Na+].
What is the InChIKey of sodium;2-[[5-(4-dimethylarsanylsulfonylphenyl)-8-methyl-2-oxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-3-ylidene]amino]oxy-4-hydroxybutanoic acid;hydride?
The InChIKey is XNKIGZYCSVLLSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28AsN3O7S.Na.H/c1-25(2)36(33,34)15-6-4-14(5-7-15)17-12-18-21(19-13-28(3)10-8-16(17)19)26-23(30)22(18)27-35-20(9-11-29)24(31)32;;/h4-7,12,20,29H,8-11,13H2,1-3H3,(H,31,32)(H,26,27,30);;/q;+1;-1.
What are the key properties of sodium;2-[[5-(4-dimethylarsanylsulfonylphenyl)-8-methyl-2-oxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-3-ylidene]amino]oxy-4-hydroxybutanoic acid;hydride?
sodium;2-[[5-(4-dimethylarsanylsulfonylphenyl)-8-methyl-2-oxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-3-ylidene]amino]oxy-4-hydroxybutanoic acid;hydride has a molecular weight of 601.49 g/mol, XLogP of -1.01, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-[[5-(4-dimethylarsanylsulfonylphenyl)-8-methyl-2-oxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-3-ylidene]amino]oxy-4-hydroxybutanoic acid;hydride is sourced from PubChem (CID 173147899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).