Vitas-M small molecule compound

1,1'-bis(2-oxo-2-phenylethyl)-6,6',7,7',8,8',9,9'-octahydro-5H,5'H-3,3'-bi[1,2,4]triazolo[4,3-a]azepin-1-ium

Catalog ID
STL147103
SMILES O=C(c1ccccc1)C[n+]1nc(n2c1CCCCC2)c1n[n+](c2n1CCCCC2)CC(=O)c1ccccc1

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We supply compounds in quantities from 1 mg up to 5 g for research and development purposes only.

We do not supply quantities above 5 g.

Structure and other identifiers

2D representation rendered from the SMILES, with core physicochemical data.
Formula C30H34N6O2 MW 510.64 g/mol Purity >90% as per NMR
InChI
InChI=1S/C30H34N6O2/c37-25(23-13-5-1-6-14-23)21-35-27-17-9-3-11-19-33(27)29(31-35)30-32-36(28-18-10-4-12-20-34(28)30)22-26(38)24-15-7-2-8-16-24/h1-2,5-8,13-16H,3-4,9-12,17-22H2/q+2
InChIKey
GIJKZJHCWJDAOL-UHFFFAOYSA-N
Synonyms

11bis(2oxo2phenylethyl)66778899octahydro5H5H33bi(124)triazolo(43a)azepin1ium
2(3(1(2OXO2PHENYLETHYL)(5H6H7H8H9H124TRIAZOLO(45A)AZAPERHYDROEPIN3YL))(5H6H7H8H9H124TRIAZOLO(43A)AZAPERHYDROEPINYL))1PHENYLETHAN1ONE
2(3(1phenacyl6789tetrahydro5H(124)triazolo(43a)azepin4ium3yl)6789tetrahydro5H(124)triazolo(43a)azepin4ium1yl)1phenylethanone
C1CCC2=(N+)(CC1)C(=NN2CC(=O)C3=CC=CC=C3)C4=NN(C5=(N+)4CCCCC5)CC(=O)C6=CC=CC=C6
InChI=1SC30H34N6O2c3725(23135161423)2135271793111933(27)29(3135)303236(2818104122034(28)30)2226(38)24157281624h12581316H349121722H2q+2
MFCD02996900
O=C(c1ccccc1)C(n+)1nc(n2c1CCCCC2)c1n(n+)(c2n1CCCCC2)CC(=O)c1ccccc1
ZINC000015952672
ZINC15952672

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Available files

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