Chemical ID: 6721984

CC(C)(C)c1ccc2c(c1)N(C(=O)CO2)CC(=O)NCC[NH+](C)C
Chemical ID:
6721984
Name [?]:
dimethyl-[2-[2-(4-oxo-8-tert-butyl-2-oxa-5-azabicyclo[4.4.0]deca-7,9,11-trien-5-yl)acetyl]aminoethyl]ammonium
SMILES [?]:
CC(C)(C)c1ccc2c(c1)N(C(=O)CO2)CC(=O)NCC[NH+](C)C
InChi [?]:
InChI=1/C18H27N3O3/c1-18(2,3)13-6-7-15-14(10-13)21(17(23)12-24-15)11-16(22)19-8-9-20(4)5/h6-7,10H,8-9,11-12H2,1-5H3,(H,19,22)/p+1
InChi Info:
AuxInfo=1/1/N:1,3,4,23,24,6,7,20,21,10,16,14,5,9,8,17,12,2,19,22,11,18,13,15/E:(1,2,3)(4,5)/rA:24nCCCCCCCCCCNCOCOCCONCCN+CC/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s9;s11;d12;s12;s8s14;s11;s16;d17;s17;s19;s20;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H28N3O3+
All Atoms:52
Heavy Atoms:24
Chiral Atoms:0
ZAP Information [?]
Total:-21.8696
Area:559.867
Solvation:-35.8662
Coulombic:-14.6191
Bond Count [?]
All:25
Single:20
Double:5
Rotors:7
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:334.433
H-Bond Donors:2
H-Bond Acceptors:6
XLogP:1.64
LogP (Chemaxon):1.13

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