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Chemical ID: 6735760
Chemical ID:
6735760
Name [?]:
N-[2-(1-azoniacyclohept-1-yl)ethyl]-2-(8-methyl-4-oxo-2-oxa-5-azabicyclo[4.4.0]deca-7,9,11-trien-5-yl)-acetamide
SMILES [?]:
Cc1ccc2c(c1)N(C(=O)CO2)CC(=O)NCC[NH+]3CCCCCC3
InChi [?]:
InChI=1/C19H27N3O3/c1-15-6-7-17-16(12-15)22(19(24)14-25-17)13-18(23)20-8-11-21-9-4-2-3-5-10-21/h6-7,12H,2-5,8-11,13-14H2,1H3,(H,20,23)/p+1
InChi Info:
AuxInfo=1/1/N:1,22,23,21,24,3,4,17,20,25,18,7,13,11,2,6,5,14,9,16,19,8,15,10,12/E:(2,3)(4,5)(9,10)/rA:25nCCCCCCCNCOCOCCONCCN+CCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s9;s5s11;s8;s13;d14;s14;s16;s17;s18;s19;s20;s21;s22;s23;s19s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H28N3O3+ |
All Atoms: | 53 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -19.4073 |
Area: | 564.719 |
Solvation: | -33.5253 |
Coulombic: | -15.3654 |
Bond Count [?]
All: | 27 |
Single: | 22 |
Double: | 5 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 346.444 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 1.48 |
LogP (Chemaxon): | 1.09 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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