Otilonium bromide

C₂₉H₄₃BrN₂O₄CAS 26095-59-0563.58 g/mol

Open in Covalent MOL file

Alkene Ether Imine Quaternary ammonium

Properties

Molecular formula: C₂₉H₄₃BrN₂O₄
Molar mass: 563.58 g/mol
Exact mass: 562.2406 Da
logP: 5.79Crippen estimate
Polar surface area: 71.0 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 15

Hazards

Warning

H302+H312+H332 Harmful if swallowed, in contact with skin or if inhaled16.7% of notifiers
H302 Harmful if swallowed66.7% of notifiers
H312 Harmful in contact with skin50% of notifiers
H315 Causes skin irritation50% of notifiers
H319 Causes serious eye irritation66.7% of notifiers
H332 Harmful if inhaled50% of notifiers
H335 May cause respiratory irritation50% of notifiers

Aggregated from 6 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

26095-59-0

SMILES

Br.CCCCCCCCOc1ccccc1C(=O)N=C1C=CC(=C([O-])OCC[N+](C)(CC)CC)C=C1

InChIKey

VWZPIJGXYWHBOW-UHFFFAOYSA-N

InChI

InChI=1S/C29H42N2O4.BrH/c1-5-8-9-10-11-14-22-34-27-16-13-12-15-26(27)28(32)30-25-19-17-24(18-20-25)29(33)35-23-21-31(4,6-2)7-3;/h12-13,15-20H,5-11,14,21-23H2,1-4H3;1H

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

7 names

Ethanaminium, N,N-diethyl-N-methyl-2-[[4-[[2-(octyloxy)benzoyl]amino]benzoyl]oxy]-, bromide (1:1)
Ammonium, diethyl(2-hydroxyethyl)methyl-, bromide, p-[o-(octyloxy)benzamido]benzoate
Ethanaminium, N,N-diethyl-N-methyl-2-[[4-[[2-(octyloxy)benzoyl]amino]benzoyl]oxy]-, bromide
Benzoic acid, p-[o-(octyloxy)benzamido]-, ester with diethyl(2-hydroxyethyl)methylammonium bromide
Spasmomen
Octylonium bromide
SP 63

Work with Otilonium bromide

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Di-n-octyl phthalate117-84-037 % similar Diheptyl phthalate3648-21-337 % similar Dihexyl phthalate84-75-337 % similar Dinonyl phthalate84-76-437 % similar Didecyl phthalate84-77-537 % similar Dipentyl phthalate131-18-035 % similar 1-(2-Nitrophenoxy)octane37682-29-434 % similar Hexyl salicylate6259-76-334 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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