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19875-60-6

19875-60-6 | Urea, N'-[(8α)-9,10-didehydro-6-methylergolin-8-yl]-N,N-diethyl-, (2Z)-2-butenedioate (1:1)

CAS No: 19875-60-6 Catalog No: AG002BQ8 MDL No:

Product Description

Catalog Number:
AG002BQ8
Chemical Name:
Urea, N'-[(8α)-9,10-didehydro-6-methylergolin-8-yl]-N,N-diethyl-, (2Z)-2-butenedioate (1:1)
CAS Number:
19875-60-6
Molecular Formula:
C24H30N4O5
Molecular Weight:
454.5188
IUPAC Name:
3-[(6aR,9S)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea;(Z)-but-2-enedioic acid
InChI:
InChI=1S/C20H26N4O.C4H4O4/c1-4-24(5-2)20(25)22-14-10-16-15-7-6-8-17-19(15)13(11-21-17)9-18(16)23(3)12-14;5-3(6)1-2-4(7)8/h6-8,10-11,14,18,21H,4-5,9,12H2,1-3H3,(H,22,25);1-2H,(H,5,6)(H,7,8)/b;2-1-/t14-,18+;/m0./s1
InChI Key:
CVQFAMQDTWVJSV-BAXNFHPCSA-N
SMILES:
OC(=O)/C=C\C(=O)O.CCN(C(=O)N[C@@H]1CN(C)[C@H]2C(=C1)c1cccc3c1c(C2)c[nH]3)CC
EC Number:
243-387-3
UNII:
UV1635N8XW

Properties

Complexity:
663  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2  
Defined Atom Stereocenter Count:
2  
Defined Bond Stereocenter Count:
1  
Exact Mass:
454.222g/mol
Formal Charge:
0
Heavy Atom Count:
33  
Hydrogen Bond Acceptor Count:
6  
Hydrogen Bond Donor Count:
4  
Isotope Atom Count:
0
Molecular Weight:
454.527g/mol
Monoisotopic Mass:
454.222g/mol
Rotatable Bond Count:
5  
Topological Polar Surface Area:
126A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0

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