hemicholinium 3

hemicholinium 3

CAS: 312-45-8

Formula: C24H34Br2N2O4

SMILES: [Br-].[Br-].C[N+]1(C)CCOC(O)(C1)C1=CC=C(C=C1)C1=CC=C(C=C1)C1(O)C[N+](C)(C)CCO1

IUPAC: 2-hydroxy-2-[4'-(2-hydroxy-4,4-dimethylmorpholin-4-ium-2-yl)-[1,1'-biphenyl]-4-yl]-4,4-dimethylmorpholin-4-ium dibromide

InChI: InChI=1/C24H34N2O4.2BrH/c1-25(2)13-15-29-23(27,17-25)21-9-5-19(6-10-21)20-7-11-22(12-8-20)24(28)18-26(3,4)14-16-30-24;;/h5-12,27-28H,13-18H2,1-4H3;2*1H/q+2;;/p-2

Composition: C (50.19%), H (5.97%), Br (27.82%), N (4.88%), O (11.14%)

Molar Mass: 574.354

Atom Count: 66

Heavy Atom Count: 32

Properties

Properties

Common Names	hemicholinium 3; hemicholinium-3; hemicholinium-3 dibromide
Aromatic Ring Count	2
Asymmetric Atom Count	2
Exact Mass	572.088534
Formal Charge	0
FSP3	0.5
Hetero Ring Count	2
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	2
InChIKey	OPYKHUMNFAMIBL-UHFFFAOYNA-L
Lipinski's Rule of Five
Molar Refractivity	140.53
Topological Polar Surface Area	58.92
Polarizability	47.44
Ring Count	4
Rotatable Bond Count	3

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Purity	LeadTime	CAS	PacketSize	UnitPrice
98%	<4 Days	312-45-8		$38.22-$415.83$38.22$51.98$83.32$127.65$230.08$415.83