2-[7-bromo-1-(3-ethoxypropyl)imidazo[4,5-c]pyridin-5-ium-5-yl]-1-phenylethanone bromide

C19H21Br2N3O2 — CID 16681805

IUPAC2-[7-bromo-1-(3-ethoxypropyl)imidazo[4,5-c]pyridin-5-ium-5-yl]-1-phenylethanone bromide
SMILESCCOCCCn1cnc2c[n+](CC(=O)c3ccccc3)cc(Br)c21.[Br-]
InChIInChI=1S/C19H21BrN3O2.BrH/c1-2-25-10-6-9-23-14-21-17-12-22(11-16(20)19(17)23)13-18(24)15-7-4-3-5-8-15;/h3-5,7-8,11-12,14H,2,6,9-10,13H2,1H3;1H/q+1;/p-1
InChIKeyKWMOYMQQYSCTKX-UHFFFAOYSA-M
MW483.20 g/mol
LogP0.40
Rot. Bonds8

About 2-[7-bromo-1-(3-ethoxypropyl)imidazo[4,5-c]pyridin-5-ium-5-yl]-1-phenylethanone bromide

2-[7-bromo-1-(3-ethoxypropyl)imidazo[4,5-c]pyridin-5-ium-5-yl]-1-phenylethanone bromide (PubChem CID 16681805) has the molecular formula C19H21Br2N3O2 and a molecular weight of 483.20 g/mol. Its IUPAC name is 2-[7-bromo-1-(3-ethoxypropyl)imidazo[4,5-c]pyridin-5-ium-5-yl]-1-phenylethanone bromide.

Molecular Properties

Compound Name2-[7-bromo-1-(3-ethoxypropyl)imidazo[4,5-c]pyridin-5-ium-5-yl]-1-phenylethanone bromide
PubChem CID16681805
Molecular FormulaC19H21Br2N3O2
Molecular Weight483.20 g/mol
Exact Mass481.00
IUPAC Name2-[7-bromo-1-(3-ethoxypropyl)imidazo[4,5-c]pyridin-5-ium-5-yl]-1-phenylethanone bromide
SMILESCCOCCCn1cnc2c[n+](CC(=O)c3ccccc3)cc(Br)c21.[Br-]
InChIInChI=1S/C19H21BrN3O2.BrH/c1-2-25-10-6-9-23-14-21-17-12-22(11-16(20)19(17)23)13-18(24)15-7-4-3-5-8-15;/h3-5,7-8,11-12,14H,2,6,9-10,13H2,1H3;1H/q+1;/p-1
InChIKeyKWMOYMQQYSCTKX-UHFFFAOYSA-M
XLogP0.40
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.20
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[7-bromo-1-(3-ethoxypropyl)imidazo[4,5-c]pyridin-5-ium-5-yl]-1-phenylethanone bromide?
The IUPAC name of 2-[7-bromo-1-(3-ethoxypropyl)imidazo[4,5-c]pyridin-5-ium-5-yl]-1-phenylethanone bromide (CID 16681805) is 2-[7-bromo-1-(3-ethoxypropyl)imidazo[4,5-c]pyridin-5-ium-5-yl]-1-phenylethanone bromide.
What is the SMILES notation for 2-[7-bromo-1-(3-ethoxypropyl)imidazo[4,5-c]pyridin-5-ium-5-yl]-1-phenylethanone bromide?
The canonical SMILES for 2-[7-bromo-1-(3-ethoxypropyl)imidazo[4,5-c]pyridin-5-ium-5-yl]-1-phenylethanone bromide is CCOCCCn1cnc2c[n+](CC(=O)c3ccccc3)cc(Br)c21.[Br-].
What is the InChIKey of 2-[7-bromo-1-(3-ethoxypropyl)imidazo[4,5-c]pyridin-5-ium-5-yl]-1-phenylethanone bromide?
The InChIKey is KWMOYMQQYSCTKX-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H21BrN3O2.BrH/c1-2-25-10-6-9-23-14-21-17-12-22(11-16(20)19(17)23)13-18(24)15-7-4-3-5-8-15;/h3-5,7-8,11-12,14H,2,6,9-10,13H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-[7-bromo-1-(3-ethoxypropyl)imidazo[4,5-c]pyridin-5-ium-5-yl]-1-phenylethanone bromide?
2-[7-bromo-1-(3-ethoxypropyl)imidazo[4,5-c]pyridin-5-ium-5-yl]-1-phenylethanone bromide has a molecular weight of 483.20 g/mol, XLogP of 0.40, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-bromo-1-(3-ethoxypropyl)imidazo[4,5-c]pyridin-5-ium-5-yl]-1-phenylethanone bromide is sourced from PubChem (CID 16681805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).