Almotriptan malate

C21H31N3O7SCAS 181183-52-8469.55 g/mol

Open in Covalent MOL file
NHNSOONOHOOHOOH
AlcoholCarboxylic acidSulfonamideTertiary amine

Properties

Molecular formula
C21H31N3O7S
Molar mass
469.55 g/mol
Exact mass
469.1883 Da
logP
1.10Crippen estimate
Polar surface area
151.2 Ų
H-bond donors / acceptors
4 / 6
Rotatable bonds
9

Hazards

Warning
Irritant (GHS07)

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

Precautionary statements

P261, P271, P280, P302+P352, P304+P340, P317, P321, P362+P364, P501

Identifiers

CAS number
181183-52-8
SMILES
CN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N3CCCC3)cc12.O=C(O)CC(O)C(=O)O
InChIKey
QHATUKWEVNMHRY-UHFFFAOYSA-N
InChI
InChI=1S/C17H25N3O2S.C4H6O5/c1-19(2)10-7-15-12-18-17-6-5-14(11-16(15)17)13-23(21,22)20-8-3-4-9-20;5-2(4(8)9)1-3(6)7/h5-6,11-12,18H,3-4,7-10,13H2,1-2H3;2,5H,1H2,(H,6,7)(H,8,9)

Weigh it out

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

Names and synonyms

8 names
  • Butanedioic acid, 2-hydroxy-, compd. with N,N-dimethyl-5-[(1-pyrrolidinylsulfonyl)methyl]-1H-indole-3-ethanamine (1:1)
  • Butanedioic acid, hydroxy-, compd. with 1-[[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methyl]sulfonyl]pyrrolidine (1:1)
  • Pyrrolidine, 1-[[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methyl]sulfonyl]-, hydroxybutanedioate (1:1)
  • LAS 31416 D,L-malate acid
  • PNU 180638E
  • Axert
  • PNU 180638
  • Almotrip forte

Work with Almotriptan malate

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.

Malic acid6915-15-7Free acid Malic acid617-48-1Free acid L-Malic acid97-67-6Free acid, defined stereoisomer D-Malic acid636-61-3Free acid, defined stereoisomer Almotriptan154323-57-6Free base Sodium malate676-46-0Salt Magnesium malate869-06-7Salt Pizotifen malate5189-11-7Salt Clebopride hydrogen malate57645-91-7Salt Sodium malate22798-10-3Salt L-Hydroxysuccinic acid disodium salt138-09-0Salt, defined stereoisomer Calcium malate17482-42-7Salt

Similar compounds

Sumatriptan succinate103628-48-455 % similar Sumatriptan103628-46-248 % similar Zolmitriptan139264-17-842 % similar Rizatriptan benzoate145202-66-039 % similar Rizatriptan144034-80-038 % similar 5-Methoxy-N,N-dimethyltryptamine1019-45-037 % similar Indole-3-lactic acid1821-52-937 % similar 5-Hydroxyindoleacetic acid1321-73-935 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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