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127786-82-7 | Carbamic acid, [2,5-bis(1-aziridinyl)-3,6-dioxo-1,4-cyclohexadiene-1,4-diyl]bis-, bis(1-methylethyl) ester (9CI)
CAS No: 127786-82-7 Catalog No: AG000XE1 MDL No:
Product Description
Catalog Number:
AG000XE1
Chemical Name:
Carbamic acid, [2,5-bis(1-aziridinyl)-3,6-dioxo-1,4-cyclohexadiene-1,4-diyl]bis-, bis(1-methylethyl) ester (9CI)
CAS Number:
127786-82-7
Molecular Formula:
C18H24N4O6
Molecular Weight:
392.4064
IUPAC Name:
propan-2-yl N-[2,5-bis(aziridin-1-yl)-3,6-dioxo-4-(propan-2-yloxycarbonylamino)cyclohexa-1,4-dien-1-yl]carbamate
InChI:
InChI=1S/C18H24N4O6/c1-9(2)27-17(25)19-11-13(21-5-6-21)16(24)12(20-18(26)28-10(3)4)14(15(11)23)22-7-8-22/h9-10H,5-8H2,1-4H3,(H,19,25)(H,20,26)
InChI Key:
JMAKYLOGWVQGNH-UHFFFAOYSA-N
SMILES:
CC(OC(=O)NC1=C(N2CC2)C(=O)C(=C(C1=O)N1CC1)NC(=O)OC(C)C)C
Properties
Complexity:
724
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
392.17g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
392.412g/mol
Monoisotopic Mass:
392.17g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
117A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.8
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