2-(2-methoxyethoxy)ethyl 2-(3-amino-4,5-dibromo-6-iminoxanthen-9-yl)benzoate bromide

C25H22Br3N2O5- — CID 160696152

IUPAC2-(2-methoxyethoxy)ethyl 2-(3-amino-4,5-dibromo-6-iminoxanthen-9-yl)benzoate bromide
SMILES[Br-].[H]/N=c1\ccc2c(-c3ccccc3C(=O)OCCOCCOC)c3ccc(N)c(Br)c3oc-2c1Br
InChIInChI=1S/C25H22Br2N2O5.BrH/c1-31-10-11-32-12-13-33-25(30)15-5-3-2-4-14(15)20-16-6-8-18(28)21(26)23(16)34-24-17(20)7-9-19(29)22(24)27;/h2-9,28H,10-13,29H2,1H3;1H/p-1/b28-18+;
InChIKeyIZMAAQHBTIPXEC-JBQVUESZSA-M
MW670.17 g/mol
LogP2.62
Rot. Bonds8

About 2-(2-methoxyethoxy)ethyl 2-(3-amino-4,5-dibromo-6-iminoxanthen-9-yl)benzoate bromide

2-(2-methoxyethoxy)ethyl 2-(3-amino-4,5-dibromo-6-iminoxanthen-9-yl)benzoate bromide (PubChem CID 160696152) has the molecular formula C25H22Br3N2O5- and a molecular weight of 670.17 g/mol. Its IUPAC name is 2-(2-methoxyethoxy)ethyl 2-(3-amino-4,5-dibromo-6-iminoxanthen-9-yl)benzoate bromide.

Molecular Properties

Compound Name2-(2-methoxyethoxy)ethyl 2-(3-amino-4,5-dibromo-6-iminoxanthen-9-yl)benzoate bromide
PubChem CID160696152
Molecular FormulaC25H22Br3N2O5-
Molecular Weight670.17 g/mol
Exact Mass666.91
IUPAC Name2-(2-methoxyethoxy)ethyl 2-(3-amino-4,5-dibromo-6-iminoxanthen-9-yl)benzoate bromide
SMILES[Br-].[H]/N=c1\ccc2c(-c3ccccc3C(=O)OCCOCCOC)c3ccc(N)c(Br)c3oc-2c1Br
InChIInChI=1S/C25H22Br2N2O5.BrH/c1-31-10-11-32-12-13-33-25(30)15-5-3-2-4-14(15)20-16-6-8-18(28)21(26)23(16)34-24-17(20)7-9-19(29)22(24)27;/h2-9,28H,10-13,29H2,1H3;1H/p-1/b28-18+;
InChIKeyIZMAAQHBTIPXEC-JBQVUESZSA-M
XLogP2.62
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500670.17
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

octadecyl 2-(4,5-dibromo-3-hydroxy-6-oxoxanthen-9-yl)benzoate
CID 5179130
2-[3-amino-6-imino-4-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]-5-sulfoxanthen-9-yl]benzoic acid
CID 59435252
2-[3-amino-6-imino-4-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]-5-sulfonatoxanthen-9-yl]benzoate
CID 59435251
2-(3-amino-6-imino-4,5-disulfonatoxanthen-9-yl)benzoate;propan-2-one
CID 158118313
3-amino-6-imino-9-(2-methoxycarbonyl-5-propan-2-ylphenyl)xanthene-4,5-disulfonic acid;ethane
CID 153394194
2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-4-methoxycarbonylbenzoic acid
CID 23543053
2-(2-methoxyethoxy)ethyl 2-amino-5-iodobenzoate
CID 112548868
2-[2-(2-methoxyethoxy)ethoxy]ethyl 2-amino-4-bromobenzoate
CID 104562931
2-(3-amino-6-imino-4-sulfamoyl-5-sulfoxanthen-9-yl)benzoic acid;(2,5-dioxopyrrolidin-1-yl) acetate
CID 159847875
3-methoxypropyl 2-aminobenzoate
CID 61278385
1-O-[2-(2-hydroxyethoxy)ethyl] 2-O-[2-(2-methoxyethoxy)ethyl] benzene-1,2-dicarboxylate
CID 153260877
2-(2-ethoxyethoxy)ethyl 2-aminobenzoate
CID 82096864

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethoxy)ethyl 2-(3-amino-4,5-dibromo-6-iminoxanthen-9-yl)benzoate bromide?
The IUPAC name of 2-(2-methoxyethoxy)ethyl 2-(3-amino-4,5-dibromo-6-iminoxanthen-9-yl)benzoate bromide (CID 160696152) is 2-(2-methoxyethoxy)ethyl 2-(3-amino-4,5-dibromo-6-iminoxanthen-9-yl)benzoate bromide.
What is the SMILES notation for 2-(2-methoxyethoxy)ethyl 2-(3-amino-4,5-dibromo-6-iminoxanthen-9-yl)benzoate bromide?
The canonical SMILES for 2-(2-methoxyethoxy)ethyl 2-(3-amino-4,5-dibromo-6-iminoxanthen-9-yl)benzoate bromide is [Br-].[H]/N=c1\ccc2c(-c3ccccc3C(=O)OCCOCCOC)c3ccc(N)c(Br)c3oc-2c1Br.
What is the InChIKey of 2-(2-methoxyethoxy)ethyl 2-(3-amino-4,5-dibromo-6-iminoxanthen-9-yl)benzoate bromide?
The InChIKey is IZMAAQHBTIPXEC-JBQVUESZSA-M. The full InChI is InChI=1S/C25H22Br2N2O5.BrH/c1-31-10-11-32-12-13-33-25(30)15-5-3-2-4-14(15)20-16-6-8-18(28)21(26)23(16)34-24-17(20)7-9-19(29)22(24)27;/h2-9,28H,10-13,29H2,1H3;1H/p-1/b28-18+;.
What are the key properties of 2-(2-methoxyethoxy)ethyl 2-(3-amino-4,5-dibromo-6-iminoxanthen-9-yl)benzoate bromide?
2-(2-methoxyethoxy)ethyl 2-(3-amino-4,5-dibromo-6-iminoxanthen-9-yl)benzoate bromide has a molecular weight of 670.17 g/mol, XLogP of 2.62, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethoxy)ethyl 2-(3-amino-4,5-dibromo-6-iminoxanthen-9-yl)benzoate bromide is sourced from PubChem (CID 160696152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).