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Chemical ID: 4088512
Chemical ID:
4088512
Name [?]:
None
SMILES [?]:
C[NH2+]CCCN1c2ccccc2CCc3c1cccc3
InChi [?]:
InChI=1/C18H22N2/c1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20/h2-5,7-10,19H,6,11-14H2,1H3/p+1
InChi Info:
AuxInfo=1/1/N:1,10,19,9,18,4,11,20,8,17,13,14,3,5,12,15,7,16,2,6/E:(2,3)(4,5)(7,8)(9,10)(11,12)(15,16)(17,18)/rA:20nCN+CCCNCCCCCCCCCCCCCC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s12;s13;s14;s6s15;d16;s17;d18;d15s19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H23N2+ |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -24.0115 |
Area: | 469.232 |
Solvation: | -35.7423 |
Coulombic: | 27.2266 |
Bond Count [?]
All: | 22 |
Single: | 16 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 267.389 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 2 |
XLogP: | 3.79 |
LogP (Chemaxon): | 3.64 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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