tert-butyl 1-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxanonatriacontan-39-oate

tert-butyl 1-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxanonatriacontan-39-oate

CAS: 2183440-38-0

Formula: C40H68N4O15

SMILES: CC1=NN=C(N=N1)C1=CC=C(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)OC(C)(C)C)C=C1

IUPAC: tert-butyl 1-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxanonatriacontan-39-oate

InChI: InChI=1S/C40H68N4O15/c1-35-41-43-39(44-42-35)36-5-7-37(8-6-36)58-34-33-57-32-31-56-30-29-55-28-27-54-26-25-53-24-23-52-22-21-51-20-19-50-18-17-49-16-15-48-14-13-47-12-11-46-10-9-38(45)59-40(2,3)4/h5-8H,9-34H2,1-4H3

Composition: C (56.86%), H (8.11%), N (6.63%), O (28.40%)

Molar Mass: 844.997

Atom Count: 127

Heavy Atom Count: 59

Properties

Properties

Common Names	N/A
Aromatic Ring Count	2
Asymmetric Atom Count	0
Exact Mass	844.468117506
Formal Charge	0
FSP3	0.77
Hetero Ring Count	1
Hydrogen Bond Acceptor Count	18
Hydrogen Bond Donor Count	0
InChIKey	LPBGMUDQOZRJOU-UHFFFAOYSA-N
Lipinski's Rule of Five
Molar Refractivity	231.81
Topological Polar Surface Area	197.85
Polarizability	85.86
Ring Count	2
Rotatable Bond Count	43

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