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Chemical ID: 7238631
Chemical ID:
7238631
Name [?]:
None
SMILES [?]:
c1ccc2c(c1)CCc3ccccc3C2[NH2+]CCCCCCC(=O)O
InChi [?]:
InChI=1/C22H27NO2/c24-21(25)13-3-1-2-8-16-23-22-19-11-6-4-9-17(19)14-15-18-10-5-7-12-20(18)22/h4-7,9-12,22-23H,1-3,8,13-16H2,(H,24,25)/p+1
InChi Info:
AuxInfo=1/1/N:20,19,21,1,11,2,12,18,6,10,3,13,22,7,8,17,5,9,4,14,23,15,16,24,25/E:(4,5)(6,7)(9,10)(11,12)(14,15)(17,18)(19,20)(24,25)/rA:25nCCCCCCCCCCCCCCCN+CCCCCCCOO/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;s9;d10;s11;d12;d9s13;s4s14;s15;s16;s17;s18;s19;s20;s21;s22;d23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H28NO2+ |
All Atoms: | 53 |
Heavy Atoms: | 25 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | -18.7669 |
Area: | 574.318 |
Solvation: | -33.1248 |
Coulombic: | 5.72386 |
Bond Count [?]
All: | 27 |
Single: | 20 |
Double: | 7 |
Rotors: | 8 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 4.62 |
LogP (Chemaxon): | None |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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