AG001Z36

17360-35-9 | Oxotremorine (sesquifumarate)

AG001Z36

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CAS Number	17360-35-9
Catalog Number	AG001Z36(AGN-PC-0O4WS4)
Chemical Name	Oxotremorine (sesquifumarate)
EC Number	241-388-3
IUPAC Name	(E)-but-2-enedioic acid;1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one
InChI	InChI=1S/2C12H18N2O.3C4H4O4/c2*15-12-6-5-11-14(12)10-4-3-9-13-7-1-2-8-13;3*5-3(6)1-2-4(7)8/h2*1-2,5-11H2;3*1-2H,(H,5,6)(H,7,8)/b;;3*2-1+
InChI Key	WLYYOFJEBGHKEC-VQYXCCSOSA-N
MDL Number	MFCD00013163
Molecular Formula	C36H48N4O14
Molecular Weight	760.7847
SMILES	O=C(O)/C=C/C(O)=O.O=C1N(CC#CCN2CCCC2)CCC1.O=C(O)/C=C/C(O)=O.O=C(O)/C=C/C(O)=O.O=C3N(CC#CCN4CCCC4)CCC3
Synonyms	oxotremorine sesquifumarate, Oxotremorine sesquifumarate salt, Oxotremorine fumarate (2:3), 17360-35-9, EINECS 241-388-3, 1-(N-(1-Pyrrolidinyl)-2-butynyl)-2-pyrrolidinone sesquifumarate, 1-(4-[1-Pyrrolidinyl]2-butynyl)-2-pyrrolidinone, 1-[4-(1-Pyrrolidinyl)-2-butynyl]-2-pyrrolidinone sesquifumarate, 2-Pyrrolidinone, 1-(4-(1-pyrrolidinyl)-2-butynyl)-, sesquifumarate, Bis(1-(4-(pyrrolidin-1-yl)but-2-ynyl)pyrrolidin-2-one) trifumarate, AC1O5LQH, CHEMBL1551988, oxotremorine ses-quifumarate salt, HMS3262H10, HMS3266J20, HMS3675P09, Tox21_500914, MFCD00013163, AKOS024458667, tris(fumaric acid); bis(oxotremorine), CCG-222218, LP00914, 2-Pyrrolidinone, 1-(4-(1-pyrrolidinyl)-2-butynyl)-, (E)-2-butenedioate (2:3), NCGC00094225-01, NCGC00261599-01, tris(butenedioic acid); bis(oxotremorine), LS-139011, EU-0100914, O 9126, Oxotremorine sesquifumarate salt, >=98% (HPLC), solid, 1-(4-(Pyrrolidin-1-yl)but-2-yn-1-yl)pyrrolidin-2-one sesquifumarate, 2-Pyrrolidinone, 1-(4-(1-pyrrolidinyl)-2-butynyl)-, fumarate (2:3), 2-Pyrrolidinone, 1-(4-(1-pyrrolidinyl)-2-butynyl)-, (E)-2-butenedioate (2:3) (9CI), 2-Pyrrolidinone, 1-(4-(1-pyrrolidinyl)-2-butynyl)-, fumarate (2:3) (8CI), 2-Pyrrolidinone, 1-[4-(1-pyrrolidinyl)-2-butyn-1-yl]-, (2E)-2-butenedioate (2:3), bis(1-[4-(pyrrolidin-1-yl)but-2-yn-1-yl]pyrrolidin-2-one); tris(but-2-enedioic acid), oxotremorine sesquifumarate, C12H18N2O, CID6436473, C12H18N2O.3/2C4H4O4, 1-(4-[1-Pyrrolidinyl]-2-butynyl)-2-pyrrolidinone, C12-H18-N2-O.3/2C4-H4-O4, (E)-but-2-enedioic acid; 1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one, 2-Pyrrolidinone, 1-[4-(1-pyrrolidinyl)-2-butynyl]-, fumarate (2:3), Bis[1-[4-(pyrrolidin-1-yl)but-2-ynyl]pyrrolidin-2-one] trifumarate, 2-Pyrrolidinone, 1-[4-(1-pyrrolidinyl)-2-butynyl]-, (E)-2-butenedioate (2:3),

Complexity	412
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	5
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	3
Exact Mass	760.317g/mol
Formal Charge	0
Heavy Atom Count	54
Hydrogen Bond Acceptor Count	16
Hydrogen Bond Donor Count	6
Isotope Atom Count	0
Molecular Weight	760.794g/mol
Monoisotopic Mass	760.317g/mol
Rotatable Bond Count	10
Topological Polar Surface Area	271A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	6.1
Hazard statements	H300-H310-H330
Packing Group	Ⅱ
Precautionary statements	P260-P264-P280-P284-P302+P350-P310
UN Code	UN 2811

Certificate of Analysis

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