ethyl 2-[4,8,11-tris(2-ethoxy-2-oxoethyl)-1,4,8,11-tetraazacyclotetradecan-1-yl]acetate

ethyl 2-[4,8,11-tris(2-ethoxy-2-oxoethyl)-1,4,8,11-tetraazacyclotetradecan-1-yl]acetate

CAS: 126320-57-8

Formula: C26H48N4O8

SMILES: CCOC(=O)CN1CCCN(CC(=O)OCC)CCN(CC(=O)OCC)CCCN(CC(=O)OCC)CC1

IUPAC: ethyl 2-[4,8,11-tris(2-ethoxy-2-oxoethyl)-1,4,8,11-tetraazacyclotetradecan-1-yl]acetate

InChI: InChI=1S/C26H48N4O8/c1-5-35-23(31)19-27-11-9-12-29(21-25(33)37-7-3)17-18-30(22-26(34)38-8-4)14-10-13-28(16-15-27)20-24(32)36-6-2/h5-22H2,1-4H3

Composition: C (57.33%), H (8.88%), N (10.29%), O (23.50%)

Molar Mass: 544.69

Atom Count: 86

Heavy Atom Count: 38

Properties

Properties

Common Names	N/A
Aromatic Ring Count	0
Asymmetric Atom Count	0
Exact Mass	544.347214522
Formal Charge	0
FSP3	0.85
Hetero Ring Count	1
Hydrogen Bond Acceptor Count	8
Hydrogen Bond Donor Count	0
InChIKey	HGPDBLIYOCNCEH-UHFFFAOYSA-N
Lipinski's Rule of Five
Molar Refractivity	144.22
Topological Polar Surface Area	118.16
Polarizability	57.12
Ring Count	1
Rotatable Bond Count	16

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