1-cyclopropyl-2-[4-[1-(2-cyclopropyl-2-oxoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethanone dibromide

C20H22Br2N2O2 — CID 163331036

IUPAC1-cyclopropyl-2-[4-[1-(2-cyclopropyl-2-oxoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethanone dibromide
SMILESO=C(C[n+]1ccc(-c2cc[n+](CC(=O)C3CC3)cc2)cc1)C1CC1.[Br-].[Br-]
InChIInChI=1S/C20H22N2O2.2BrH/c23-19(17-1-2-17)13-21-9-5-15(6-10-21)16-7-11-22(12-8-16)14-20(24)18-3-4-18;;/h5-12,17-18H,1-4,13-14H2;2*1H/q+2;;/p-2
InChIKeyOPGHCLRMPQGSKE-UHFFFAOYSA-L
MW482.22 g/mol
LogP-4.11
Rot. Bonds7

About 1-cyclopropyl-2-[4-[1-(2-cyclopropyl-2-oxoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethanone dibromide

1-cyclopropyl-2-[4-[1-(2-cyclopropyl-2-oxoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethanone dibromide (PubChem CID 163331036) has the molecular formula C20H22Br2N2O2 and a molecular weight of 482.22 g/mol. Its IUPAC name is 1-cyclopropyl-2-[4-[1-(2-cyclopropyl-2-oxoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethanone dibromide.

Molecular Properties

Compound Name1-cyclopropyl-2-[4-[1-(2-cyclopropyl-2-oxoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethanone dibromide
PubChem CID163331036
Molecular FormulaC20H22Br2N2O2
Molecular Weight482.22 g/mol
Exact Mass480.00
IUPAC Name1-cyclopropyl-2-[4-[1-(2-cyclopropyl-2-oxoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethanone dibromide
SMILESO=C(C[n+]1ccc(-c2cc[n+](CC(=O)C3CC3)cc2)cc1)C1CC1.[Br-].[Br-]
InChIInChI=1S/C20H22N2O2.2BrH/c23-19(17-1-2-17)13-21-9-5-15(6-10-21)16-7-11-22(12-8-16)14-20(24)18-3-4-18;;/h5-12,17-18H,1-4,13-14H2;2*1H/q+2;;/p-2
InChIKeyOPGHCLRMPQGSKE-UHFFFAOYSA-L
XLogP-4.11
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.22
LogP ≤ 5-4.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-[4-[1-(2-cyclopropyl-2-oxoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethanone dibromide?
The IUPAC name of 1-cyclopropyl-2-[4-[1-(2-cyclopropyl-2-oxoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethanone dibromide (CID 163331036) is 1-cyclopropyl-2-[4-[1-(2-cyclopropyl-2-oxoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethanone dibromide.
What is the SMILES notation for 1-cyclopropyl-2-[4-[1-(2-cyclopropyl-2-oxoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethanone dibromide?
The canonical SMILES for 1-cyclopropyl-2-[4-[1-(2-cyclopropyl-2-oxoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethanone dibromide is O=C(C[n+]1ccc(-c2cc[n+](CC(=O)C3CC3)cc2)cc1)C1CC1.[Br-].[Br-].
What is the InChIKey of 1-cyclopropyl-2-[4-[1-(2-cyclopropyl-2-oxoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethanone dibromide?
The InChIKey is OPGHCLRMPQGSKE-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H22N2O2.2BrH/c23-19(17-1-2-17)13-21-9-5-15(6-10-21)16-7-11-22(12-8-16)14-20(24)18-3-4-18;;/h5-12,17-18H,1-4,13-14H2;2*1H/q+2;;/p-2.
What are the key properties of 1-cyclopropyl-2-[4-[1-(2-cyclopropyl-2-oxoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethanone dibromide?
1-cyclopropyl-2-[4-[1-(2-cyclopropyl-2-oxoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethanone dibromide has a molecular weight of 482.22 g/mol, XLogP of -4.11, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-[4-[1-(2-cyclopropyl-2-oxoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethanone dibromide is sourced from PubChem (CID 163331036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).