disodium;bis(2-[2-amino-3-(4-bromobenzoyl)phenyl]acetate);trihydrate

C30H28Br2N2Na2O9 — CID 11954316

IUPACdisodium;bis(2-[2-amino-3-(4-bromobenzoyl)phenyl]acetate);trihydrate
SMILESNc1c(CC(=O)[O-])cccc1C(=O)c1ccc(Br)cc1.Nc1c(CC(=O)[O-])cccc1C(=O)c1ccc(Br)cc1.O.O.O.[Na+].[Na+]
InChIInChI=1S/2C15H12BrNO3.2Na.3H2O/c2*16-11-6-4-9(5-7-11)15(20)12-3-1-2-10(14(12)17)8-13(18)19;;;;;/h2*1-7H,8,17H2,(H,18,19);;;3*1H2/q;;2*+1;;;/p-2
InChIKeyPPOSVVJOVKVBPW-UHFFFAOYSA-L
MW766.35 g/mol
LogP-5.36
Rot. Bonds8

About disodium;bis(2-[2-amino-3-(4-bromobenzoyl)phenyl]acetate);trihydrate

disodium;bis(2-[2-amino-3-(4-bromobenzoyl)phenyl]acetate);trihydrate (PubChem CID 11954316) has the molecular formula C30H28Br2N2Na2O9 and a molecular weight of 766.35 g/mol. Its IUPAC name is disodium;bis(2-[2-amino-3-(4-bromobenzoyl)phenyl]acetate);trihydrate.

Molecular Properties

Compound Namedisodium;bis(2-[2-amino-3-(4-bromobenzoyl)phenyl]acetate);trihydrate
PubChem CID11954316
Molecular FormulaC30H28Br2N2Na2O9
Molecular Weight766.35 g/mol
Exact Mass764.00
IUPAC Namedisodium;bis(2-[2-amino-3-(4-bromobenzoyl)phenyl]acetate);trihydrate
SMILESNc1c(CC(=O)[O-])cccc1C(=O)c1ccc(Br)cc1.Nc1c(CC(=O)[O-])cccc1C(=O)c1ccc(Br)cc1.O.O.O.[Na+].[Na+]
InChIInChI=1S/2C15H12BrNO3.2Na.3H2O/c2*16-11-6-4-9(5-7-11)15(20)12-3-1-2-10(14(12)17)8-13(18)19;;;;;/h2*1-7H,8,17H2,(H,18,19);;;3*1H2/q;;2*+1;;;/p-2
InChIKeyPPOSVVJOVKVBPW-UHFFFAOYSA-L
XLogP-5.36
TPSA260.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500766.35
LogP ≤ 5-5.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of disodium;bis(2-[2-amino-3-(4-bromobenzoyl)phenyl]acetate);trihydrate?
The IUPAC name of disodium;bis(2-[2-amino-3-(4-bromobenzoyl)phenyl]acetate);trihydrate (CID 11954316) is disodium;bis(2-[2-amino-3-(4-bromobenzoyl)phenyl]acetate);trihydrate.
What is the SMILES notation for disodium;bis(2-[2-amino-3-(4-bromobenzoyl)phenyl]acetate);trihydrate?
The canonical SMILES for disodium;bis(2-[2-amino-3-(4-bromobenzoyl)phenyl]acetate);trihydrate is Nc1c(CC(=O)[O-])cccc1C(=O)c1ccc(Br)cc1.Nc1c(CC(=O)[O-])cccc1C(=O)c1ccc(Br)cc1.O.O.O.[Na+].[Na+].
What is the InChIKey of disodium;bis(2-[2-amino-3-(4-bromobenzoyl)phenyl]acetate);trihydrate?
The InChIKey is PPOSVVJOVKVBPW-UHFFFAOYSA-L. The full InChI is InChI=1S/2C15H12BrNO3.2Na.3H2O/c2*16-11-6-4-9(5-7-11)15(20)12-3-1-2-10(14(12)17)8-13(18)19;;;;;/h2*1-7H,8,17H2,(H,18,19);;;3*1H2/q;;2*+1;;;/p-2.
What are the key properties of disodium;bis(2-[2-amino-3-(4-bromobenzoyl)phenyl]acetate);trihydrate?
disodium;bis(2-[2-amino-3-(4-bromobenzoyl)phenyl]acetate);trihydrate has a molecular weight of 766.35 g/mol, XLogP of -5.36, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;bis(2-[2-amino-3-(4-bromobenzoyl)phenyl]acetate);trihydrate is sourced from PubChem (CID 11954316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).