2-[bis[2-(2-bromoacetyl)oxyethyl]amino]ethyl 2-bromoacetate

C12H18Br3NO6 — CID 163978517

IUPAC2-[bis[2-(2-bromoacetyl)oxyethyl]amino]ethyl 2-bromoacetate
SMILESO=C(CBr)OCCN(CCOC(=O)CBr)CCOC(=O)CBr
InChIInChI=1S/C12H18Br3NO6/c13-7-10(17)20-4-1-16(2-5-21-11(18)8-14)3-6-22-12(19)9-15/h1-9H2
InChIKeyLHIYLTOIUGZLSW-UHFFFAOYSA-N
MW511.99 g/mol
LogP1.10
Rot. Bonds12

About 2-[bis[2-(2-bromoacetyl)oxyethyl]amino]ethyl 2-bromoacetate

2-[bis[2-(2-bromoacetyl)oxyethyl]amino]ethyl 2-bromoacetate (PubChem CID 163978517) has the molecular formula C12H18Br3NO6 and a molecular weight of 511.99 g/mol. Its IUPAC name is 2-[bis[2-(2-bromoacetyl)oxyethyl]amino]ethyl 2-bromoacetate.

Molecular Properties

Compound Name2-[bis[2-(2-bromoacetyl)oxyethyl]amino]ethyl 2-bromoacetate
PubChem CID163978517
Molecular FormulaC12H18Br3NO6
Molecular Weight511.99 g/mol
Exact Mass508.87
IUPAC Name2-[bis[2-(2-bromoacetyl)oxyethyl]amino]ethyl 2-bromoacetate
SMILESO=C(CBr)OCCN(CCOC(=O)CBr)CCOC(=O)CBr
InChIInChI=1S/C12H18Br3NO6/c13-7-10(17)20-4-1-16(2-5-21-11(18)8-14)3-6-22-12(19)9-15/h1-9H2
InChIKeyLHIYLTOIUGZLSW-UHFFFAOYSA-N
XLogP1.10
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.99
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-[2-[bis[2-(3-carboxypropanoyloxy)ethyl]amino]ethoxy]-4-oxobutanoic acid
CID 59383186
2-[2-(2-bromoacetyl)oxyethyldisulfanyl]ethyl 2-bromoacetate
CID 139213482
2-[bis[2-(3-sulfanylbutanoyloxy)ethyl]amino]ethyl 3-sulfanylbutanoate
CID 137491943
2-[bis[2-(4,4-dimethyl-3-oxopentanoyl)oxyethyl]amino]ethyl 4,4-dimethyl-3-oxopentanoate
CID 19771509
2-(diethylamino)ethyl propanoate;hydrochloride
CID 141390423
[3-bromo-2-[(2-bromoacetyl)oxymethyl]-2-(bromomethyl)propyl] 2-bromoacetate
CID 170775156
2-methoxyethyl 3-[bis(2-hydroperoxyethyl)amino]propanoate
CID 161393191
(2S)-2-amino-4-(2-bromoacetyl)oxybutanoic acid
CID 87990253
2-(2-bromoacetyl)oxyethyl-bis(2-hydroxyethyl)azanium
CID 162508650
2-[2-acetyloxyethyl-[3-[bis(2-acetyloxyethyl)amino]propyl]amino]ethyl acetate
CID 57261073
2-[2-butanoyloxyethyl-[2-(3-methylbutanoyloxy)ethyl]amino]ethyl 3-methylbutanoate
CID 146564672
3-butoxypropyl 2-bromoacetate
CID 139661180

Frequently Asked Questions

What is the IUPAC name of 2-[bis[2-(2-bromoacetyl)oxyethyl]amino]ethyl 2-bromoacetate?
The IUPAC name of 2-[bis[2-(2-bromoacetyl)oxyethyl]amino]ethyl 2-bromoacetate (CID 163978517) is 2-[bis[2-(2-bromoacetyl)oxyethyl]amino]ethyl 2-bromoacetate.
What is the SMILES notation for 2-[bis[2-(2-bromoacetyl)oxyethyl]amino]ethyl 2-bromoacetate?
The canonical SMILES for 2-[bis[2-(2-bromoacetyl)oxyethyl]amino]ethyl 2-bromoacetate is O=C(CBr)OCCN(CCOC(=O)CBr)CCOC(=O)CBr.
What is the InChIKey of 2-[bis[2-(2-bromoacetyl)oxyethyl]amino]ethyl 2-bromoacetate?
The InChIKey is LHIYLTOIUGZLSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18Br3NO6/c13-7-10(17)20-4-1-16(2-5-21-11(18)8-14)3-6-22-12(19)9-15/h1-9H2.
What are the key properties of 2-[bis[2-(2-bromoacetyl)oxyethyl]amino]ethyl 2-bromoacetate?
2-[bis[2-(2-bromoacetyl)oxyethyl]amino]ethyl 2-bromoacetate has a molecular weight of 511.99 g/mol, XLogP of 1.10, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis[2-(2-bromoacetyl)oxyethyl]amino]ethyl 2-bromoacetate is sourced from PubChem (CID 163978517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).