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Chemical ID: 4830073
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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