Isavuconazonium sulfate

C₃₅H₃₆F₂N₈O₉S₂CAS 946075-13-4814.84 g/mol

Open in Covalent MOL file

Alcohol Aryl halide Carbamate Ester Nitrile Secondary amine

Properties

Molecular formula: C₃₅H₃₆F₂N₈O₉S₂
Molar mass: 814.84 g/mol
Exact mass: 814.2015 Da
logP: 3.59Crippen estimate
Polar surface area: 236.8 Å²
H-bond donors / acceptors: 3 / 14
Rotatable bonds: 13
Stereocentres: R, Rin SMILES atom order

Hazards

Danger

H302 Harmful if swallowed100% of notifiers
H315 Causes skin irritation50% of notifiers
H319 Causes serious eye irritation50% of notifiers
H335 May cause respiratory irritation50% of notifiers
H361d Suspected of damaging the unborn child100% of notifiers
H372 Causes damage to organs through prolonged or repeated exposure100% of notifiers
H400 Very toxic to aquatic life50% of notifiers
H410 Very toxic to aquatic life with long lasting effects100% of notifiers

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P260, P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, P501

Identifiers

CAS number

946075-13-4

SMILES

CNCC(=O)OCc1cccnc1N(C)C(=O)OC(C)[n+]1cnn(C[C@](O)(c2cc(F)ccc2F)[C@@H](C)c2nc(-c3ccc(C#N)cc3)cs2)c1.O=S(=O)([O-])O

InChIKey

LWXUIUUOMSMZKJ-KLFWAVJMSA-M

InChI

InChI=1S/C35H35F2N8O5S.H2O4S/c1-22(33-42-30(18-51-33)25-9-7-24(15-38)8-10-25)35(48,28-14-27(36)11-12-29(28)37)19-45-21-44(20-41-45)23(2)50-34(47)43(4)32-26(6-5-13-40-32)17-49-31(46)16-39-3;1-5(2,3)4/h5-14,18,20-23,39,48H,16-17,19H2,1-4H3;(H2,1,2,3,4)/q+1;/p-1/t22-,23?,35+;/m0./s1

Weigh it out

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

Names and synonyms

2 names

Glycine, N-methyl-, [2-[[[1-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-2-thiazolyl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-4H-1,2,4-triazolium-4-yl]ethoxy]carbonyl]methylamino]-3-pyridinyl]methyl ester, sulfate (1:1)
BAL 8557-002

Work with Isavuconazonium sulfate

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

Isavuconazole241479-67-448 % similar Ravuconazole182760-06-144 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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