Chemical ID: 6750554

c1ccc(cc1)C[NH+]2CCN(CC2)C(=O)CCN3C(=O)c4ccccc4C3=O
Chemical ID:
6750554
Name [?]:
2-[2-[(4-benzyl-2,3,5,6-tetrahydropyrazin-1-yl)carbonyl]ethyl]isoindoline-1,3-dione
SMILES [?]:
c1ccc(cc1)C[NH+]2CCN(CC2)C(=O)CCN3C(=O)c4ccccc4C3=O
InChi [?]:
InChI=1/C22H23N3O3/c26-20(10-11-25-21(27)18-8-4-5-9-19(18)22(25)28)24-14-12-23(13-15-24)16-17-6-2-1-3-7-17/h1-9H,10-16H2/p+1
InChi Info:
AuxInfo=1/1/N:1,2,6,23,24,3,5,22,25,16,17,9,13,10,12,7,4,21,26,14,19,27,8,11,18,15,20,28/E:(2,3)(4,5)(6,7)(8,9)(12,13)(14,15)(18,19)(21,22)(27,28)/rA:28nCCCCCCCN+CCNCCCOCCNCOCCCCCCCO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;s11;s8s12;s11;d14;s14;s16;s17;s18;d19;s19;s21;d22;s23;d24;d21s25;s18s26;d27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H24N3O3+
All Atoms:52
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:-17.943
Area:607.898
Solvation:-33.1405
Coulombic:-13.1157
Bond Count [?]
All:31
Single:22
Double:9
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:378.444
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:1.96
LogP (Chemaxon):1.56

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Descriptor Annotations

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