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Chemical ID: 6840718
Chemical ID:
6840718
Name [?]:
None
SMILES [?]:
CC[NH+]1CCN(CC1)c2c3ccc4ccccc4c3ncc2C(=O)OCC
InChi [?]:
InChI=1/C22H25N3O2/c1-3-24-11-13-25(14-12-24)21-18-10-9-16-7-5-6-8-17(16)20(18)23-15-19(21)22(26)27-4-2/h5-10,15H,3-4,11-14H2,1-2H3/p+1
InChi Info:
AuxInfo=1/1/N:1,27,2,26,15,16,14,17,12,11,4,8,5,7,21,13,18,10,22,19,9,23,20,3,6,24,25/E:(11,12)(13,14)/rA:27nCCN+CCNCCCCCCCCCCCCCNCCCOOCC/rB:s1;s2;s3;s4;s5;s6;s3s7;s6;s9;s10;d11;s12;s13;d14;s15;d16;d13s17;d10s18;s19;d20;d9s21;s22;d23;s23;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H26N3O2+ |
All Atoms: | 53 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -17.993 |
Area: | 563.999 |
Solvation: | -32.093 |
Coulombic: | -2.84943 |
Bond Count [?]
All: | 30 |
Single: | 22 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 364.461 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.02 |
LogP (Chemaxon): | 3.44 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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