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Chemical ID: 6734989
Chemical ID:
6734989
Name [?]:
8-(4-chlorophenyl)-N-cyclohexyl-4-methyl-7-aza-1-azoniabicyclo[4.3.0]nona-2,4,8,10-tetraen-9-amine
SMILES [?]:
Cc1cc[n+]2c(c1)[nH]c(c2NC3CCCCC3)c4ccc(cc4)Cl
InChi [?]:
InChI=1/C20H22ClN3/c1-14-11-12-24-18(13-14)23-19(15-7-9-16(21)10-8-15)20(24)22-17-5-3-2-4-6-17/h7-13,17,22H,2-6H2,1H3/p+1
InChi Info:
AuxInfo=1/5/N:1,15,14,16,13,17,19,23,20,22,3,4,7,2,18,21,12,6,9,10,24,11,8,5/E:(3,4)(5,6)(7,8)(9,10)/rA:24nCCCCN+CCNCCNCCCCCCCCCCCCCl/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s5d9;s10;s11;s12;s13;s14;s15;s12s16;s9;s18;d19;s20;d21;d18s22;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H23ClN3+ |
All Atoms: | 47 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -12.2142 |
Area: | 535.493 |
Solvation: | -25.6015 |
Coulombic: | -10.292 |
Bond Count [?]
All: | 27 |
Single: | 20 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 340.87 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 1 |
XLogP: | 6.22 |
LogP (Chemaxon): | 2.32 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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