pinaverium bromide

pinaverium bromide

CAS: 53251-94-8

Formula: C26H41Br2NO4

SMILES: [Br-].COC1=C(OC)C=C(C[N+]2(CCOCCC3CCC4CC3C4(C)C)CCOCC2)C(Br)=C1

IUPAC: 4-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-[2-(2-{6,6-dimethylbicyclo[3.1.1]heptan-2-yl}ethoxy)ethyl]morpholin-4-ium bromide

InChI: InChI=1/C26H41BrNO4.BrH/c1-26(2)21-6-5-19(22(26)16-21)7-11-31-12-8-28(9-13-32-14-10-28)18-20-15-24(29-3)25(30-4)17-23(20)27;/h15,17,19,21-22H,5-14,16,18H2,1-4H3;1H/q+1;/p-1

Composition: C (52.80%), H (6.99%), Br (27.02%), N (2.37%), O (10.82%)

Molar Mass: 591.425

Atom Count: 74

Heavy Atom Count: 33

Properties

Properties

Common Names	pinaverium bromide
Aromatic Ring Count	1
Asymmetric Atom Count	3
Exact Mass	589.140235
Formal Charge	0
FSP3	0.77
Hetero Ring Count	1
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	0
InChIKey	IKGXLCMLVINENI-UHFFFAOYNA-M
Lipinski's Rule of Five
Molar Refractivity	143.32
Topological Polar Surface Area	36.92
Polarizability	51.89
Ring Count	4
Rotatable Bond Count	10

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