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4-(dimethylamino)-1-({4-[2-(4-{[4-(dimethylamino)pyridin-1-ium-1-yl]methyl}phenoxy)ethoxy]phenyl}methyl)pyridin-1-ium dibromide

4-(dimethylamino)-1-({4-[2-(4-{[4-(dimethylamino)pyridin-1-ium-1-yl]methyl}phenoxy)ethoxy]phenyl}methyl)pyridin-1-ium dibromide

CAS: 1839150-63-8

Formula: C30H36Br2N4O2

SMILES: [Br-].[Br-].CN(C)C1=CC=[N+](CC2=CC=C(OCCOC3=CC=C(C[N+]4=CC=C(C=C4)N(C)C)C=C3)C=C2)C=C1

IUPAC: 4-(dimethylamino)-1-({4-[2-(4-{[4-(dimethylamino)pyridin-1-ium-1-yl]methyl}phenoxy)ethoxy]phenyl}methyl)pyridin-1-ium dibromide

InChI: InChI=1S/C30H36N4O2.2BrH/c1-31(2)27-13-17-33(18-14-27)23-25-5-9-29(10-6-25)35-21-22-36-30-11-7-26(8-12-30)24-34-19-15-28(16-20-34)32(3)4;;/h5-20H,21-24H2,1-4H3;2*1H/q+2;;/p-2

Composition: C (55.91%), H (5.63%), Br (24.80%), N (8.69%), O (4.97%)

Molar Mass: 644.452

Atom Count: 74

Heavy Atom Count: 38

Properties
Properties
Common Names N/A
Aromatic Ring Count 4
Asymmetric Atom Count 0
Exact Mass 642.120502
Formal Charge 0
FSP3 0.27
Hetero Ring Count 2
Hydrogen Bond Acceptor Count 4
Hydrogen Bond Donor Count 0
InChIKey SCXVGPSPZQBBDM-UHFFFAOYSA-L
Lipinski's Rule of Five
Molar Refractivity 149.15
Topological Polar Surface Area 32.7
Polarizability 56
Ring Count 4
Rotatable Bond Count 11

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