Bedaquiline fumarate

C₃₆H₃₅BrN₂O₆CAS 845533-86-0671.59 g/mol

Open in Covalent MOL file

Alcohol Alkene Aryl halide Carboxylic acid Ether Tertiary amine

Properties

Molecular formula: C₃₆H₃₅BrN₂O₆
Molar mass: 671.59 g/mol
Exact mass: 670.1678 Da
logP: 6.84Crippen estimate
Polar surface area: 120.2 Å²
H-bond donors / acceptors: 3 / 6
Rotatable bonds: 10
Stereocentres: S, Rin SMILES atom order
Double bonds: EE/Z, in SMILES order

Hazards

Warning

H302 Harmful if swallowed33.3% of notifiers
H315 Causes skin irritation33.3% of notifiers
H319 Causes serious eye irritation33.3% of notifiers
H335 May cause respiratory irritation33.3% of notifiers
H410 Very toxic to aquatic life with long lasting effects66.7% of notifiers

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, P501

Identifiers

CAS number

845533-86-0

SMILES

CN(C)CC[C@@](C1=CC=CC2=CC=CC=C21)([C@H](C3=CC=CC=C3)C4=C(N=C5C=CC(=CC5=C4)Br)OC)O.C(=C/C(=O)O)\C(=O)O

InChIKey

ZLVSPMRFRHMMOY-WWCCMVHESA-N

InChI

InChI=1S/C32H31BrN2O2.C4H4O4/c1-35(2)19-18-32(36,28-15-9-13-22-10-7-8-14-26(22)28)30(23-11-5-4-6-12-23)27-21-24-20-25(33)16-17-29(24)34-31(27)37-3;5-3(6)1-2-4(7)8/h4-17,20-21,30,36H,18-19H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t30-,32-;/m1./s1

Weigh it out

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

Names and synonyms

3 names

3-Quinolineethanol, 6-bromo-α-[2-(dimethylamino)ethyl]-2-methoxy-α-1-naphthalenyl-β-phenyl-, (αS,βR)-, (2E)-2-butenedioate (1:1) (salt)
R 403323
Sirturo

Work with Bedaquiline fumarate

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Fumaric acid110-17-8Free acid Maleic acid110-16-7Free acid, stereo not defined Poly(maleic acid)26099-09-2Free acid, stereo not defined Bedaquiline843663-66-1Free base Iron(II) fumarate141-01-5Salt Enalapril maleate76095-16-4Salt, diastereomer Pyrilamine maleate59-33-6Salt, stereo not defined Chlorpheniramine maleate113-92-8Salt, stereo not defined Timolol maleate26921-17-5Salt, diastereomer Sodium fumarate5873-57-4Salt Clemastine fumarate14976-57-9Salt Calcium fumarate19855-56-2Salt

Similar compounds

3-Benzyl-6-bromo-2-methoxyquinoline654655-69-336 % similar 5-Bromo-2-methoxycinnamic acid40803-53-031 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook