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Chemical ID: 6807082
Chemical ID:
6807082
Name [?]:
4-(8-methyl-4-oxo-2-oxa-5-azabicyclo[4.4.0]deca-7,9,11-trien-5-yl)-N-[3-(1-oxa-4-azoniacyclohex-4-yl)propyl]butanamide
SMILES [?]:
Cc1ccc2c(c1)N(C(=O)CO2)CCCC(=O)NCCC[NH+]3CCOCC3
InChi [?]:
InChI=1/C20H29N3O4/c1-16-5-6-18-17(14-16)23(20(25)15-27-18)9-2-4-19(24)21-7-3-8-22-10-12-26-13-11-22/h5-6,14H,2-4,7-13,15H2,1H3,(H,21,24)/p+1
InChi Info:
AuxInfo=1/1/N:1,14,20,15,3,4,19,21,13,23,27,24,26,7,11,2,6,5,16,9,18,22,8,17,10,25,12/E:(10,11)(12,13)/rA:27nCCCCCCCNCOCOCCCCONCCCN+CCOCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s9;s5s11;s8;s13;s14;s15;d16;s16;s18;s19;s20;s21;s22;s23;s24;s25;s22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H30N3O4+ |
All Atoms: | 57 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -21.4914 |
Area: | 630.098 |
Solvation: | -37.2439 |
Coulombic: | -19.4389 |
Bond Count [?]
All: | 29 |
Single: | 24 |
Double: | 5 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 376.47 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 0.73 |
LogP (Chemaxon): | 0.11 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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