ChemDB: Chemical Search
Download
Chemical ID: 6775866
Chemical ID:
6775866
Name [?]:
N-[3-(1-oxa-4-azoniacyclohex-4-yl)propyl]-3-(4-oxo-2-oxa-5-azabicyclo[4.4.0]deca-7,9,11-trien-5-yl)-propanamide
SMILES [?]:
c1ccc2c(c1)N(C(=O)CO2)CCC(=O)NCCC[NH+]3CCOCC3
InChi [?]:
InChI=1/C18H25N3O4/c22-17(19-7-3-8-20-10-12-24-13-11-20)6-9-21-15-4-1-2-5-16(15)25-14-18(21)23/h1-2,4-5H,3,6-14H2,(H,19,22)/p+1
InChi Info:
AuxInfo=1/1/N:1,2,18,6,3,13,17,19,12,21,25,22,24,10,5,4,14,8,16,20,7,15,9,23,11/E:(10,11)(12,13)/rA:25nCCCCCCNCOCOCCCONCCCN+CCOCC/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s8;s4s10;s7;s12;s13;d14;s14;s16;s17;s18;s19;s20;s21;s22;s23;s20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H26N3O4+ |
All Atoms: | 51 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -22.1149 |
Area: | 580.686 |
Solvation: | -36.632 |
Coulombic: | -20.0551 |
Bond Count [?]
All: | 27 |
Single: | 22 |
Double: | 5 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 348.417 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | -0.06 |
LogP (Chemaxon): | -0.61 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|