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125659-89-4 | Carbamic acid, N,N'-[2,5-bis(1-aziridinyl)-3,6-dioxo-1,4-cyclohexadiene-1,4-diyl]bis-, C,C'-dimethyl ester
CAS No: 125659-89-4 Catalog No: AG000OAP MDL No:
Product Description
Catalog Number:
AG000OAP
Chemical Name:
Carbamic acid, N,N'-[2,5-bis(1-aziridinyl)-3,6-dioxo-1,4-cyclohexadiene-1,4-diyl]bis-, C,C'-dimethyl ester
CAS Number:
125659-89-4
Molecular Formula:
C14H16N4O6
Molecular Weight:
336.3000
IUPAC Name:
methyl N-[2,5-bis(aziridin-1-yl)-4-(methoxycarbonylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]carbamate
InChI:
InChI=1S/C14H16N4O6/c1-23-13(21)15-7-9(17-3-4-17)12(20)8(16-14(22)24-2)10(11(7)19)18-5-6-18/h3-6H2,1-2H3,(H,15,21)(H,16,22)
InChI Key:
TXIHYKAQJWLHOP-UHFFFAOYSA-N
SMILES:
COC(=O)NC1=C(N2CC2)C(=O)C(=C(C1=O)N1CC1)NC(=O)OC
NSC Number:
306228
Properties
Complexity:
642
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
336.107g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
336.304g/mol
Monoisotopic Mass:
336.107g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
117A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.8
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