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Chemistry

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Also known as:
Molecular Formula
C31H36Cl2F6N4O5P-
Molecular Weight
760.5  g/mol
InChI Key
LBTQUZNIWCWBNN-UHFFFAOYSA-M

Fosnetupitant Chloride
1 2D Structure

Fosnetupitant Chloride

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
[4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(2-methylphenyl)pyridin-2-yl]-1-methylpiperazin-1-ium-1-yl]methyl hydrogen phosphate;chloride;hydrochloride
2.1.2 InChI
InChI=1S/C31H35F6N4O5P.2ClH/c1-20-8-6-7-9-24(20)25-17-27(40-10-12-41(5,13-11-40)19-46-47(43,44)45)38-18-26(25)39(4)28(42)29(2,3)21-14-22(30(32,33)34)16-23(15-21)31(35,36)37;;/h6-9,14-18H,10-13,19H2,1-5H3,(H-,43,44,45);2*1H/p-1
2.1.3 InChI Key
LBTQUZNIWCWBNN-UHFFFAOYSA-M
2.1.4 Canonical SMILES
CC1=CC=CC=C1C2=CC(=NC=C2N(C)C(=O)C(C)(C)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)N4CC[N+](CC4)(C)COP(=O)(O)[O-].Cl.[Cl-]
2.1.5 Isomeric SMILES
CC1=CC=CC=C1C2=CC(=NC=C2N(C)C(=O)C(C)(C)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)N4CC[N+](CC4)(C)COP(=O)(O)[O-].Cl.[Cl-]
2.2 Create Date
2017-05-28
3 Chemical and Physical Properties
Molecular Weight 760.5 g/mol
Molecular Formula C31H36Cl2F6N4O5P-
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count14
Rotatable Bond Count8
Exact Mass759.1704566 g/mol
Monoisotopic Mass759.1704566 g/mol
Topological Polar Surface Area106 A^2
Heavy Atom Count49
Formal Charge-1
Complexity1100
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count3
4 Drug and Medication Information
4.1 Drug Information
1 of 1  
Drug NameAKYNZEO
Active IngredientFOSNETUPITANT CHLORIDE HYDROCHLORIDE; PALONOSETRON HYDROCHLORIDE
CompanyHELSINN HLTHCARE (Application Number: N210493)

DRUG PRODUCT COMPOSITIONS

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DOSAGE - POWDER;INTRAVENOUS - EQ 235MG BASE/V...DOSAGE - POWDER;INTRAVENOUS - EQ 235MG BASE/VIAL;EQ 0.25MG BASE/VIAL

USFDA APPLICATION NUMBER - 210493

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DOSAGE - SOLUTION;INTRAVENOUS - EQ 235MG BASE...DOSAGE - SOLUTION;INTRAVENOUS - EQ 235MG BASE/20ML (EQ 11.75MG BASE/ML);EQ 0.25MG BASE/20ML (EQ 0.0125MG BASE/ML)

USFDA APPLICATION NUMBER - 210493

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