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Chemical ID: 6848595
Chemical ID:
6848595
Name [?]:
None
SMILES [?]:
CC[NH+](CC)CCCNc1c2ccc3ccccc3c2ncc1C(=O)OCC
InChi [?]:
InChI=1/C23H29N3O2/c1-4-26(5-2)15-9-14-24-22-19-13-12-17-10-7-8-11-18(17)21(19)25-16-20(22)23(27)28-6-3/h7-8,10-13,16H,4-6,9,14-15H2,1-3H3,(H,24,25)/p+1
InChi Info:
AuxInfo=1/1/N:1,5,28,2,4,27,16,17,7,15,18,13,12,8,6,22,14,19,11,23,20,10,24,9,21,3,25,26/E:(1,2)(4,5)/rA:28nCCN+CCCCCNCCCCCCCCCCCNCCCOOCC/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;s10;s11;d12;s13;s14;d15;s16;d17;d14s18;d11s19;s20;d21;d10s22;s23;d24;s24;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H30N3O2+ |
All Atoms: | 58 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -16.0336 |
Area: | 635.404 |
Solvation: | -31.9187 |
Coulombic: | -8.76581 |
Bond Count [?]
All: | 30 |
Single: | 22 |
Double: | 8 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 380.503 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 4.88 |
LogP (Chemaxon): | 3.97 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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