Chemical ID: 6775866

c1ccc2c(c1)N(C(=O)CO2)CCC(=O)NCCC[NH+]3CCOCC3
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

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Descriptor Annotations

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