2-[(2-bromo-5-iodobenzoyl)oxymethoxy]ethyl-trimethylazanium

C13H18BrINO3+ — CID 170404992

IUPAC2-[(2-bromo-5-iodobenzoyl)oxymethoxy]ethyl-trimethylazanium
SMILESC[N+](C)(C)CCOCOC(=O)c1cc(I)ccc1Br
InChIInChI=1S/C13H18BrINO3/c1-16(2,3)6-7-18-9-19-13(17)11-8-10(15)4-5-12(11)14/h4-5,8H,6-7,9H2,1-3H3/q+1
InChIKeyDWRZQRSDMDQCHJ-UHFFFAOYSA-N
MW443.10 g/mol
LogP2.89
Rot. Bonds6

About 2-[(2-bromo-5-iodobenzoyl)oxymethoxy]ethyl-trimethylazanium

2-[(2-bromo-5-iodobenzoyl)oxymethoxy]ethyl-trimethylazanium (PubChem CID 170404992) has the molecular formula C13H18BrINO3+ and a molecular weight of 443.10 g/mol. Its IUPAC name is 2-[(2-bromo-5-iodobenzoyl)oxymethoxy]ethyl-trimethylazanium.

Molecular Properties

Compound Name2-[(2-bromo-5-iodobenzoyl)oxymethoxy]ethyl-trimethylazanium
PubChem CID170404992
Molecular FormulaC13H18BrINO3+
Molecular Weight443.10 g/mol
Exact Mass441.95
IUPAC Name2-[(2-bromo-5-iodobenzoyl)oxymethoxy]ethyl-trimethylazanium
SMILESC[N+](C)(C)CCOCOC(=O)c1cc(I)ccc1Br
InChIInChI=1S/C13H18BrINO3/c1-16(2,3)6-7-18-9-19-13(17)11-8-10(15)4-5-12(11)14/h4-5,8H,6-7,9H2,1-3H3/q+1
InChIKeyDWRZQRSDMDQCHJ-UHFFFAOYSA-N
XLogP2.89
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.10
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

benzyl 2-bromo-5-iodobenzoate
CID 59166567
2-bromo-5-iodobenzohydrazide
CID 3623021
2-(2-methoxyethoxy)ethyl 2-amino-5-iodobenzoate
CID 112548868
2-ethoxyethyl 2-amino-5-iodobenzoate
CID 63111541
methyl (2S)-2-[(2-bromo-5-iodobenzoyl)amino]propanoate
CID 103994280
(2-bromo-5-iodophenyl)-(4-ethylphenyl)methanone
CID 58385804
3-(2-methoxyethoxy)propyl 2-amino-5-iodobenzoate
CID 103403140
N-[3-(aminomethyl)pentan-3-yl]-2-bromo-5-iodobenzamide
CID 114026176
2-bromo-5-iodo-N-(1-methoxypropan-2-yl)-N-methylbenzamide
CID 103995696
2-propoxyethyl 5-amino-2-bromobenzoate
CID 63686907
bis(2-butoxyethyl) 4-iodobenzene-1,2-dicarboxylate
CID 125479234
ethyl 2-bromo-5-ethylbenzoate
CID 91882232

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-5-iodobenzoyl)oxymethoxy]ethyl-trimethylazanium?
The IUPAC name of 2-[(2-bromo-5-iodobenzoyl)oxymethoxy]ethyl-trimethylazanium (CID 170404992) is 2-[(2-bromo-5-iodobenzoyl)oxymethoxy]ethyl-trimethylazanium.
What is the SMILES notation for 2-[(2-bromo-5-iodobenzoyl)oxymethoxy]ethyl-trimethylazanium?
The canonical SMILES for 2-[(2-bromo-5-iodobenzoyl)oxymethoxy]ethyl-trimethylazanium is C[N+](C)(C)CCOCOC(=O)c1cc(I)ccc1Br.
What is the InChIKey of 2-[(2-bromo-5-iodobenzoyl)oxymethoxy]ethyl-trimethylazanium?
The InChIKey is DWRZQRSDMDQCHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrINO3/c1-16(2,3)6-7-18-9-19-13(17)11-8-10(15)4-5-12(11)14/h4-5,8H,6-7,9H2,1-3H3/q+1.
What are the key properties of 2-[(2-bromo-5-iodobenzoyl)oxymethoxy]ethyl-trimethylazanium?
2-[(2-bromo-5-iodobenzoyl)oxymethoxy]ethyl-trimethylazanium has a molecular weight of 443.10 g/mol, XLogP of 2.89, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-5-iodobenzoyl)oxymethoxy]ethyl-trimethylazanium is sourced from PubChem (CID 170404992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).