Chemical ID: 4830073

CC[N+](C)(CC)Cc1ccc(c(c1)C[N+](C)(CC)CC)OC(C)C
Chemical ID:
4830073
Name [?]:
[3-[(diethyl-methyl-ammonio)methyl]-4-isopropoxy-phenyl]methyl-diethyl-methyl-ammonium
SMILES [?]:
CC[N+](C)(CC)Cc1ccc(c(c1)C[N+](C)(CC)CC)OC(C)C
InChi [?]:
InChI=1/C21H40N2O/c1-9-22(7,10-2)16-19-13-14-21(24-18(5)6)20(15-19)17-23(8,11-3)12-4/h13-15,18H,9-12,16-17H2,1-8H3/q+2
InChi Info:
AuxInfo=1/0/N:1,6,18,20,23,24,4,16,2,5,17,19,9,10,13,7,14,22,8,12,11,3,15,21/E:(1,2)(3,4)(5,6)(9,10)(11,12)/CRV:22+1,23+1/rA:24nCCN+CCCCCCCCCCCN+CCCCCOCCC/rB:s1;s2;s3;s3;s5;s3;s7;s8;d9;s10;d11;d8s12;s12;s14;s15;s15;s17;s15;s19;s11;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H40N2O+2
All Atoms:24
Heavy Atoms:24
Chiral Atoms:0
ZAP Information [?]
Total:-64.7179
Area:525.632
Solvation:-77.8588
Coulombic:63.2987
Bond Count [?]
All:24
Single:21
Double:3
Rotors:10
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:336.555
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:1.47
LogP (Chemaxon):-5.46

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