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Chemical ID: 6721984
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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