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Chemical ID: 5110573
Chemical ID:
5110573
Name [?]:
None
SMILES [?]:
Cc1ccc(cn1)CCn2c3ccccc3c4c2CC[N+](C4)(C)C
InChi [?]:
InChI=1/C21H26N3/c1-16-8-9-17(14-22-16)10-12-23-20-7-5-4-6-18(20)19-15-24(2,3)13-11-21(19)23/h4-9,14H,10-13,15H2,1-3H3/q+1
InChi Info:
AuxInfo=1/0/N:1,23,24,14,13,15,12,3,4,8,19,9,20,6,22,2,5,16,17,11,18,7,10,21/E:(2,3)/CRV:24+1/rA:24nCCCCCCNCCNCCCCCCCCCCN+CCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;s10;s11;d12;s13;d14;d11s15;s16;s10d17;s18;s19;s20;s17s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H26N3+ |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -16.7405 |
Area: | 530.916 |
Solvation: | -30.0134 |
Coulombic: | 14.1631 |
Bond Count [?]
All: | 27 |
Single: | 20 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 320.451 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 1.66 |
LogP (Chemaxon): | -1.56 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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