(3-{2,4-dioxo-3-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-3-yl}propyl)({6-[(3-{2,4-dioxo-3-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-3-yl}propyl)dimethylazaniumyl]hexyl})dimethylazanium dibromide

• ChemBase ID: 153645
• Molecular Formular: C40H48Br2N4O4
• Molecular Mass: 808.64152
• Monoisotopic Mass: 806.20423004
• SMILES: C[N+](C)(CCCCCC[N+](C)(C)CCCn1c(=O)c2cccc3c2c(ccc3)c1=O)CCCn1c(=O)c2cccc3c2c(ccc3)c1=O.[Br-].[Br-]
• Canonical SMILES: O=c1n(CCC[N+](CCCCCC[N+](CCCn2c(=O)c3cccc4c3c(c2=O)ccc4)(C)C)(C)C)c(=O)c2c3c1cccc3ccc2.[Br-].[Br-]
• InChI: InChI=1S/C40H48N4O4.2BrH/c1-43(2,27-13-23-41-37(45)31-19-9-15-29-16-10-20-32(35(29)31)38(41)46)25-7-5-6-8-26-44(3,4)28-14-24-42-39(47)33-21-11-17-30-18-12-22-34(36(30)33)40(42)48;;/h9-12,15-22H,5-8,13-14,23-28H2,1-4H3;2*1H/q+2;;/p-2
• InChIKey: PTVCYHXWKZIOKB-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-{2,4-dioxo-3-azatricyclo[7.3.1.0^5,^1^3]trideca-1(13),5,7,9,11-pentaen-3-yl}propyl)({6-[(3-{2,4-dioxo-3-azatricyclo[7.3.1.0^5,^1^3]trideca-1(13),5,7,9,11-pentaen-3-yl}propyl)dimethylazaniumyl]hexyl})dimethylazanium dibromide
• IUPAC Traditional name: (3-{2,4-dioxo-3-azatricyclo[7.3.1.0^5,^1^3]trideca-1(13),5,7,9,11-pentaen-3-yl}propyl)({6-[(3-{2,4-dioxo-3-azatricyclo[7.3.1.0^5,^1^3]trideca-1(13),5,7,9,11-pentaen-3-yl}propyl)dimethylammonio]hexyl})dimethylazanium dibromide
• Synonyms: N,N,N′,N′-Tetramethyl-bis[(1,8-naphthylimid-9-yl)propyl]-N,N′-hexane-1,6-diyl-bis(ammonium bromide); WB64

Database IDs

• MDL Number: MFCD03459052
• PubChem SID: 162247784; 24277840
• PubChem CID: 10440396

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.0593781
• LogD (pH = 7.4): -3.0593781
• Log P: -3.0593781
• Molar Refractivity: 215.6626 cm^3
• Polarizability: 74.95967 Å^3
• Polar Surface Area: 74.76 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: H2O: soluble32 mg/mL (with heating)
• Apperance: white solid

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

• Gene Information: human ... CHRM2(1129)

Product Information

• Empirical Formula (Hill Notation): C40H48N4O4Br2

DETAILS

Sigma Aldrich - W4761

Biochem/physiol Actions
Ligand for allosteric site of the M2 muscarinic receptor.