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Chemical ID: 4957945
Chemical ID:
4957945
Name [?]:
2-[2-[2-[diethyl-[(4-nitrophenyl)methyl]ammonio]ethoxy]ethoxy]ethyl-diethyl-[(4-nitrophenyl)methyl]ammonium
SMILES [?]:
CC[N+](CC)(CCOCCOCC[N+](CC)(CC)Cc1ccc(cc1)[N+](=O)[O-])Cc2ccc(cc2)[N+](=O)[O-]
InChi [?]:
InChI=1/C28H44N4O6/c1-5-31(6-2,23-25-9-13-27(14-10-25)29(33)34)17-19-37-21-22-38-20-18-32(7-3,8-4)24-26-11-15-28(16-12-26)30(35)36/h9-16H,5-8,17-24H2,1-4H3/q+2
InChi Info:
AuxInfo=1/0/N:1,5,16,18,2,4,15,17,31,35,21,25,32,34,22,24,6,13,7,12,9,10,29,19,30,20,33,23,36,26,3,14,37,38,27,28,8,11/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34,35,36)(37,38)/CRV:29.5,30.5,31+1,32+1/rA:38nCCN+CCCCOCCOCCN+CCCCCCCCCCCN+OO-CCCCCCCN+OO-/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s14;s17;s14;s19;s20;d21;s22;d23;d20s24;s23;d26;s26;s3;s29;s30;d31;s32;d33;d30s34;s33;d36;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H44N4O6+2 |
All Atoms: | 38 |
Heavy Atoms: | 38 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -72.3463 |
Area: | 788.955 |
Solvation: | -92.0702 |
Coulombic: | 34.1861 |
Bond Count [?]
All: | 39 |
Single: | 31 |
Double: | 8 |
Rotors: | 19 |
Chiral: | 0 |
Rigid Segments: | 14 |
Chemical Properties
Molecular Weight: | 532.672 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 10 |
XLogP: | 1.64 |
LogP (Chemaxon): | -4.51 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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