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78463-86-2 | Methanesulfonamide, N-(2-azidoethyl)-N-((8,9-didehydro-6-methylergolin-8-yl)methyl)-, (Z)-2-butenedioate (1:1)
CAS No: 78463-86-2 Catalog No: AG00539N MDL No:
Product Description
Catalog Number:
AG00539N
Chemical Name:
Methanesulfonamide, N-(2-azidoethyl)-N-((8,9-didehydro-6-methylergolin-8-yl)methyl)-, (Z)-2-butenedioate (1:1)
CAS Number:
78463-86-2
Molecular Formula:
C23H28N6O6S
Molecular Weight:
516.5700
IUPAC Name:
N-[[(6aR,10aR)-7-methyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-N-(2-azidoethyl)methanesulfonamide;but-2-enedioic acid
InChI:
InChI=1S/C19H24N6O2S.C4H4O4/c1-24-11-13(12-25(28(2,26)27)7-6-22-23-20)8-16-15-4-3-5-17-19(15)14(10-21-17)9-18(16)24;5-3(6)1-2-4(7)8/h3-5,8,10,16,18,21H,6-7,9,11-12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/t16-,18-;/m1./s1
InChI Key:
BOHDKBGWKRCEIT-PHJLCXHGSA-N
SMILES:
OC(=O)/C=C\C(=O)O.[N-]=[N+]=NCCN(S(=O)(=O)C)CC1=C[C@H]2[C@H](N(C1)C)Cc1c3c2cccc3[nH]c1
Properties
Complexity:
891
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
516.179g/mol
Formal Charge:
0
Heavy Atom Count:
36
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
516.573g/mol
Monoisotopic Mass:
516.179g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
154A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
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