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127786-83-8 | Carbamic acid, N,N'-[2,5-bis(1-aziridinyl)-3,6-dioxo-1,4-cyclohexadiene-1,4-diyl]bis-, C,C'-bis(1-methylpropyl) ester
CAS No: 127786-83-8 Catalog No: AG000XFD MDL No:
Product Description
Catalog Number:
AG000XFD
Chemical Name:
Carbamic acid, N,N'-[2,5-bis(1-aziridinyl)-3,6-dioxo-1,4-cyclohexadiene-1,4-diyl]bis-, C,C'-bis(1-methylpropyl) ester
CAS Number:
127786-83-8
Molecular Formula:
C20H28N4O6
Molecular Weight:
420.4595
IUPAC Name:
butan-2-yl N-[2,5-bis(aziridin-1-yl)-4-(butan-2-yloxycarbonylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]carbamate
InChI:
InChI=1S/C20H28N4O6/c1-5-11(3)29-19(27)21-13-15(23-7-8-23)18(26)14(16(17(13)25)24-9-10-24)22-20(28)30-12(4)6-2/h11-12H,5-10H2,1-4H3,(H,21,27)(H,22,28)
InChI Key:
NDTYNPXZXAMKER-UHFFFAOYSA-N
SMILES:
CCC(OC(=O)NC1=C(N2CC2)C(=O)C(=C(C1=O)N1CC1)NC(=O)OC(CC)C)C
Properties
Complexity:
757
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
420.201g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
420.466g/mol
Monoisotopic Mass:
420.201g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
117A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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