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Chemical ID: 4619619
Chemical ID:
4619619
Name [?]:
N-(o-tolyl)-2-[4-(o-tolylcarbamoylmethyl)-1,4-diazoniabicyclo[2.2.2]oct-1-yl]-acetamide
SMILES [?]:
Cc1ccccc1NC(=O)C[N+]23CC[N+](CC2)(CC3)CC(=O)Nc4ccccc4C
InChi [?]:
InChI=1/C24H30N4O2/c1-19-7-3-5-9-21(19)25-23(29)17-27-11-14-28(15-12-27,16-13-27)18-24(30)26-22-10-6-4-8-20(22)2/h3-10H,11-18H2,1-2H3/p+2
InChi Info:
AuxInfo=1/5/N:1,30,4,27,5,26,3,28,6,25,13,17,19,14,16,18,11,20,2,29,7,24,9,21,8,23,12,15,10,22/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)/CRV:27+1,28+1,29-1,30-1/rA:30nCCCCCCCNCOCN+CCN+CCCCCCONCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;s12;s13;s14;s15;s12s16;s15;s12s18;s15;s20;d21;s21;s23;s24;d25;s26;d27;d24s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H32N4O2+2 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -83.0038 |
Area: | 621.907 |
Solvation: | -98.5515 |
Coulombic: | 64.261 |
Bond Count [?]
All: | 33 |
Single: | 25 |
Double: | 8 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 408.537 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | -1.12 |
LogP (Chemaxon): | -7.57 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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