trisodium;3-[2-[(Z)-[[(E)-N-[(Z)-[2-(2-carboxylatoacetyl)oxy-4-chlorophenyl]methylideneamino]-N'-[(E)-[2-(2-carboxylatoacetyl)oxy-5-chlorophenyl]methylideneamino]carbamimidoyl]hydrazinylidene]methyl]-4-chlorophenoxy]-3-oxopropanoate

C31H20Cl3N6Na3O12 — CID 155905905

IUPACtrisodium;3-[2-[(Z)-[[(E)-N-[(Z)-[2-(2-carboxylatoacetyl)oxy-4-chlorophenyl]methylideneamino]-N'-[(E)-[2-(2-carboxylatoacetyl)oxy-5-chlorophenyl]methylideneamino]carbamimidoyl]hydrazinylidene]methyl]-4-chlorophenoxy]-3-oxopropanoate
SMILESO=C([O-])CC(=O)Oc1ccc(Cl)cc1/C=N\N/C(=N/N=C/c1cc(Cl)ccc1OC(=O)CC(=O)[O-])N/N=C\c1ccc(Cl)cc1OC(=O)CC(=O)[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/C31H23Cl3N6O12.3Na/c32-19-3-5-22(50-28(47)10-25(41)42)17(7-19)14-36-39-31(38-35-13-16-1-2-21(34)9-24(16)52-30(49)12-27(45)46)40-37-15-18-8-20(33)4-6-23(18)51-29(48)11-26(43)44;;;/h1-9,13-15H,10-12H2,(H,41,42)(H,43,44)(H,45,46)(H2,38,39,40);;;/q;3*+1/p-3/b35-13-,36-14-,37-15+;;;
InChIKeyLPSWBWUBBRGWLU-NOYNZEMNSA-K
MW843.86 g/mol
LogP-9.27
Rot. Bonds15

About trisodium;3-[2-[(Z)-[[(E)-N-[(Z)-[2-(2-carboxylatoacetyl)oxy-4-chlorophenyl]methylideneamino]-N'-[(E)-[2-(2-carboxylatoacetyl)oxy-5-chlorophenyl]methylideneamino]carbamimidoyl]hydrazinylidene]methyl]-4-chlorophenoxy]-3-oxopropanoate

trisodium;3-[2-[(Z)-[[(E)-N-[(Z)-[2-(2-carboxylatoacetyl)oxy-4-chlorophenyl]methylideneamino]-N'-[(E)-[2-(2-carboxylatoacetyl)oxy-5-chlorophenyl]methylideneamino]carbamimidoyl]hydrazinylidene]methyl]-4-chlorophenoxy]-3-oxopropanoate (PubChem CID 155905905) has the molecular formula C31H20Cl3N6Na3O12 and a molecular weight of 843.86 g/mol. Its IUPAC name is trisodium;3-[2-[(Z)-[[(E)-N-[(Z)-[2-(2-carboxylatoacetyl)oxy-4-chlorophenyl]methylideneamino]-N'-[(E)-[2-(2-carboxylatoacetyl)oxy-5-chlorophenyl]methylideneamino]carbamimidoyl]hydrazinylidene]methyl]-4-chlorophenoxy]-3-oxopropanoate.

Molecular Properties

Compound Nametrisodium;3-[2-[(Z)-[[(E)-N-[(Z)-[2-(2-carboxylatoacetyl)oxy-4-chlorophenyl]methylideneamino]-N'-[(E)-[2-(2-carboxylatoacetyl)oxy-5-chlorophenyl]methylideneamino]carbamimidoyl]hydrazinylidene]methyl]-4-chlorophenoxy]-3-oxopropanoate
PubChem CID155905905
Molecular FormulaC31H20Cl3N6Na3O12
Molecular Weight843.86 g/mol
Exact Mass841.99
IUPAC Nametrisodium;3-[2-[(Z)-[[(E)-N-[(Z)-[2-(2-carboxylatoacetyl)oxy-4-chlorophenyl]methylideneamino]-N'-[(E)-[2-(2-carboxylatoacetyl)oxy-5-chlorophenyl]methylideneamino]carbamimidoyl]hydrazinylidene]methyl]-4-chlorophenoxy]-3-oxopropanoate
SMILESO=C([O-])CC(=O)Oc1ccc(Cl)cc1/C=N\N/C(=N/N=C/c1cc(Cl)ccc1OC(=O)CC(=O)[O-])N/N=C\c1ccc(Cl)cc1OC(=O)CC(=O)[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/C31H23Cl3N6O12.3Na/c32-19-3-5-22(50-28(47)10-25(41)42)17(7-19)14-36-39-31(38-35-13-16-1-2-21(34)9-24(16)52-30(49)12-27(45)46)40-37-15-18-8-20(33)4-6-23(18)51-29(48)11-26(43)44;;;/h1-9,13-15H,10-12H2,(H,41,42)(H,43,44)(H,45,46)(H2,38,39,40);;;/q;3*+1/p-3/b35-13-,36-14-,37-15+;;;
InChIKeyLPSWBWUBBRGWLU-NOYNZEMNSA-K
XLogP-9.27
TPSA272.79 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.86
LogP ≤ 5-9.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze trisodium;3-[2-[(Z)-[[(E)-N-[(Z)-[2-(2-carboxylatoacetyl)oxy-4-chlorophenyl]methylideneamino]-N'-[(E)-[2-(2-carboxylatoacetyl)oxy-5-chlorophenyl]methylideneamino]carbamimidoyl]hydrazinylidene]methyl]-4-chlorophenoxy]-3-oxopropanoate with MolForge

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Related Compounds

1-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2,3-bis[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]guanidine
CID 155905758
1,3-bis[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]guanidine
CID 166685113
[(Z)-(5-chloro-2-ethoxyphenyl)methylideneamino]urea
CID 5426098
[4-chloro-2-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 126229252
2-[4-chloro-2-[(Z)-[[2-(2-methylpropylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 8989642
[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]urea
CID 168532744
N-[(E)-(5-chloro-2-ethoxyphenyl)methylideneamino]-4-ethoxybenzamide
CID 17246115
N-[(Z)-(5-chloro-2-ethoxyphenyl)methylideneamino]-4-fluorobenzamide
CID 126103010
N-[(Z)-(5-chloro-2-ethoxyphenyl)methylideneamino]-2-hydroxybenzamide
CID 126055864
[4-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-3-propanoyloxyphenyl] propanoate
CID 5435092
N-[(5-chloro-2-methoxyphenyl)methylideneamino]-2,4,5-trihydroxybenzamide
CID 123734765
[2-[(E)-[(4-acetamidobenzoyl)hydrazinylidene]methyl]-4-chlorophenyl] 4-chlorobenzoate
CID 126226465

Frequently Asked Questions

What is the IUPAC name of trisodium;3-[2-[(Z)-[[(E)-N-[(Z)-[2-(2-carboxylatoacetyl)oxy-4-chlorophenyl]methylideneamino]-N'-[(E)-[2-(2-carboxylatoacetyl)oxy-5-chlorophenyl]methylideneamino]carbamimidoyl]hydrazinylidene]methyl]-4-chlorophenoxy]-3-oxopropanoate?
The IUPAC name of trisodium;3-[2-[(Z)-[[(E)-N-[(Z)-[2-(2-carboxylatoacetyl)oxy-4-chlorophenyl]methylideneamino]-N'-[(E)-[2-(2-carboxylatoacetyl)oxy-5-chlorophenyl]methylideneamino]carbamimidoyl]hydrazinylidene]methyl]-4-chlorophenoxy]-3-oxopropanoate (CID 155905905) is trisodium;3-[2-[(Z)-[[(E)-N-[(Z)-[2-(2-carboxylatoacetyl)oxy-4-chlorophenyl]methylideneamino]-N'-[(E)-[2-(2-carboxylatoacetyl)oxy-5-chlorophenyl]methylideneamino]carbamimidoyl]hydrazinylidene]methyl]-4-chlorophenoxy]-3-oxopropanoate.
What is the SMILES notation for trisodium;3-[2-[(Z)-[[(E)-N-[(Z)-[2-(2-carboxylatoacetyl)oxy-4-chlorophenyl]methylideneamino]-N'-[(E)-[2-(2-carboxylatoacetyl)oxy-5-chlorophenyl]methylideneamino]carbamimidoyl]hydrazinylidene]methyl]-4-chlorophenoxy]-3-oxopropanoate?
The canonical SMILES for trisodium;3-[2-[(Z)-[[(E)-N-[(Z)-[2-(2-carboxylatoacetyl)oxy-4-chlorophenyl]methylideneamino]-N'-[(E)-[2-(2-carboxylatoacetyl)oxy-5-chlorophenyl]methylideneamino]carbamimidoyl]hydrazinylidene]methyl]-4-chlorophenoxy]-3-oxopropanoate is O=C([O-])CC(=O)Oc1ccc(Cl)cc1/C=N\N/C(=N/N=C/c1cc(Cl)ccc1OC(=O)CC(=O)[O-])N/N=C\c1ccc(Cl)cc1OC(=O)CC(=O)[O-].[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;3-[2-[(Z)-[[(E)-N-[(Z)-[2-(2-carboxylatoacetyl)oxy-4-chlorophenyl]methylideneamino]-N'-[(E)-[2-(2-carboxylatoacetyl)oxy-5-chlorophenyl]methylideneamino]carbamimidoyl]hydrazinylidene]methyl]-4-chlorophenoxy]-3-oxopropanoate?
The InChIKey is LPSWBWUBBRGWLU-NOYNZEMNSA-K. The full InChI is InChI=1S/C31H23Cl3N6O12.3Na/c32-19-3-5-22(50-28(47)10-25(41)42)17(7-19)14-36-39-31(38-35-13-16-1-2-21(34)9-24(16)52-30(49)12-27(45)46)40-37-15-18-8-20(33)4-6-23(18)51-29(48)11-26(43)44;;;/h1-9,13-15H,10-12H2,(H,41,42)(H,43,44)(H,45,46)(H2,38,39,40);;;/q;3*+1/p-3/b35-13-,36-14-,37-15+;;;.
What are the key properties of trisodium;3-[2-[(Z)-[[(E)-N-[(Z)-[2-(2-carboxylatoacetyl)oxy-4-chlorophenyl]methylideneamino]-N'-[(E)-[2-(2-carboxylatoacetyl)oxy-5-chlorophenyl]methylideneamino]carbamimidoyl]hydrazinylidene]methyl]-4-chlorophenoxy]-3-oxopropanoate?
trisodium;3-[2-[(Z)-[[(E)-N-[(Z)-[2-(2-carboxylatoacetyl)oxy-4-chlorophenyl]methylideneamino]-N'-[(E)-[2-(2-carboxylatoacetyl)oxy-5-chlorophenyl]methylideneamino]carbamimidoyl]hydrazinylidene]methyl]-4-chlorophenoxy]-3-oxopropanoate has a molecular weight of 843.86 g/mol, XLogP of -9.27, 15 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;3-[2-[(Z)-[[(E)-N-[(Z)-[2-(2-carboxylatoacetyl)oxy-4-chlorophenyl]methylideneamino]-N'-[(E)-[2-(2-carboxylatoacetyl)oxy-5-chlorophenyl]methylideneamino]carbamimidoyl]hydrazinylidene]methyl]-4-chlorophenoxy]-3-oxopropanoate is sourced from PubChem (CID 155905905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).