1-(2H-1,3-benzodioxol-5-ylmethyl)-4-(pyrimidin-2-yl)piperazin-1-ium-1-olate

1-(2H-1,3-benzodioxol-5-ylmethyl)-4-(pyrimidin-2-yl)piperazin-1-ium-1-olate

CAS: 53954-71-5

Formula: C16H18N4O3

SMILES: [O-][N+]1(CC2=CC3=C(OCO3)C=C2)CCN(CC1)C1=NC=CC=N1

IUPAC: 1-[(2H-1,3-benzodioxol-5-yl)methyl]-4-(pyrimidin-2-yl)piperazin-1-ium-1-olate

InChI: InChI=1S/C16H18N4O3/c21-20(11-13-2-3-14-15(10-13)23-12-22-14)8-6-19(7-9-20)16-17-4-1-5-18-16/h1-5,10H,6-9,11-12H2

Composition: C (61.14%), H (5.77%), N (17.82%), O (15.27%)

Molar Mass: 314.345

Atom Count: 41

Heavy Atom Count: 23

Properties

Properties

Common Names	N/A
Aromatic Ring Count	2
Asymmetric Atom Count	0
Exact Mass	314.137890456
Formal Charge	0
FSP3	0.37
Hetero Ring Count	3
Hydrogen Bond Acceptor Count	6
Hydrogen Bond Donor Count	0
InChIKey	UOCNNJVJUXZOHP-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	85.57
Topological Polar Surface Area	70.54
Polarizability	31.9
Ring Count	4
Rotatable Bond Count	3

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