Chemical ID: 7185910

c1ccc(cc1)CN2C(=O)C(=CNCC[NH+]3CCOCC3)C(=O)NC2=O
Chemical ID:
7185910
Name [?]:
1-benzyl-5-[2-(1-oxa-4-azoniacyclohex-4-yl)ethylaminomethylene]hexahydropyrimidine-2,4,6-trione
SMILES [?]:
c1ccc(cc1)CN2C(=O)C(=CNCC[NH+]3CCOCC3)C(=O)NC2=O
InChi [?]:
InChI=1/C18H22N4O4/c23-16-15(12-19-6-7-21-8-10-26-11-9-21)17(24)22(18(25)20-16)13-14-4-2-1-3-5-14/h1-5,12,19H,6-11,13H2,(H,20,23,25)/p+1
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,14,15,17,21,18,20,12,7,4,11,22,9,25,13,24,16,8,23,10,26,19/E:(2,3)(4,5)(8,9)(10,11)/rA:26nCCCCCCCNCOCCNCCN+CCOCCCONCO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s9;w11;s12;s13;s14;s15;s16;s17;s18;s19;s16s20;s11;d22;s22;s8s24;d25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H23N4O4+
All Atoms:49
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:-21.577
Area:569.238
Solvation:-35.8079
Coulombic:-35.3972
Bond Count [?]
All:28
Single:21
Double:7
Rotors:6
Chiral:1
Rigid Segments:4
Chemical Properties
Molecular Weight:359.4
H-Bond Donors:3
H-Bond Acceptors:8
XLogP:0.02
LogP (Chemaxon):-0.45

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Descriptor Annotations

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