chempirical

Maropitant citrate

C38H50N2O9CAS 359875-09-5678.82 g/mol

Open in Covalent MOL file
ONHNOHOOOHOOHHOH2O
AlcoholCarboxylic acidEtherSecondary amineTertiary amine

Properties

Molecular formula
C38H50N2O9
Molar mass
678.82 g/mol
Exact mass
678.3516 Da
logP
4.30Crippen estimate
Polar surface area
188.1 Ų
H-bond donors / acceptors
5 / 7
Rotatable bonds
12
Stereocentres
S, Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
359875-09-5
SMILES
CC(C)(C)C1=CC(=C(C=C1)OC)CN[C@@H]2[C@@H](N3CCC2CC3)C(C4=CC=CC=C4)C5=CC=CC=C5.C(C(=O)O)C(CC(=O)O)(C(=O)O)O.O
InChIKey
PGVSXRHFXJOMGW-YBZGWEFGSA-N
InChI
InChI=1S/C32H40N2O.C6H8O7.H2O/c1-32(2,3)27-15-16-28(35-4)26(21-27)22-33-30-25-17-19-34(20-18-25)31(30)29(23-11-7-5-8-12-23)24-13-9-6-10-14-24;7-3(8)1-6(13,5(11)12)2-4(9)10;/h5-16,21,25,29-31,33H,17-20,22H2,1-4H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1H2/t30-,31-;;/m0../s1

Weigh it out

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

Work with Maropitant citrate

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.

2-Hydroxy-1,2,3-propanetricarboxylic acid hydrate (1:1)5949-29-1Hydrate Citric acid77-92-9Free acid Maropitant147116-67-4Free base Trisodium citrate68-04-2Salt Potassium citrate866-84-2Salt Ammonium ferric citrate1185-57-5Salt Calcium citrate813-94-5Salt Disodium citrate144-33-2Salt Monosodium citrate18996-35-5Salt Piperazine citrate144-29-6Salt Triammonium citrate3458-72-8Salt Aluminium citrate31142-56-0Salt

Similar compounds

2-Methoxy-5-methyl-β-phenylbenzenepropanoic acid109089-77-234 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook