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Chemical ID: 4225999
Chemical ID:
4225999
Name [?]:
benzyl-(6-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-ammonium
SMILES [?]:
Cc1ccc2c(c1)c3c([nH]2)C(CCC3)[NH2+]Cc4ccccc4
InChi [?]:
InChI=1/C20H22N2/c1-14-10-11-18-17(12-14)16-8-5-9-19(20(16)22-18)21-13-15-6-3-2-4-7-15/h2-4,6-7,10-12,19,21-22H,5,8-9,13H2,1H3/p+1
InChi Info:
AuxInfo=1/1/N:1,20,19,21,13,18,22,14,12,3,4,7,16,2,17,8,6,5,11,9,15,10/E:(3,4)(6,7)/rA:22cCCCCCCCCCNCCCCN+CCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s5s9;s9;s11;s12;s8s13;s11;s15;s16;s17;d18;s19;d20;d17s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H23N2+ |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -19.7021 |
Area: | 501.694 |
Solvation: | -32.2444 |
Coulombic: | 20.7944 |
Bond Count [?]
All: | 25 |
Single: | 18 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 291.41 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 1 |
XLogP: | 4.43 |
LogP (Chemaxon): | 4.83 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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