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Chemical ID: 4259103
Chemical ID:
4259103
Name [?]:
4-[(7-chloro-4-quinolyl)ammonio]pentyl-diethyl-ammonium
SMILES [?]:
CC[NH+](CC)CCCC(C)[NH2+]c1ccnc2c1ccc(c2)Cl
InChi [?]:
InChI=1/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21)/p+2
InChi Info:
AuxInfo=1/1/N:1,5,10,2,4,7,8,19,18,13,14,6,21,9,20,17,12,16,22,15,11,3/E:(1,2)(4,5)/rA:22cCCN+CCCCCCCN+CCCNCCCCCCCl/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;s9;s11;s12;d13;s14;d15;d12s16;s17;d18;s19;s16d20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H28ClN3+2 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -80.0869 |
Area: | 550.794 |
Solvation: | -93.8567 |
Coulombic: | 92.9602 |
Bond Count [?]
All: | 23 |
Single: | 18 |
Double: | 5 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 321.888 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 2 |
XLogP: | 4.27 |
LogP (Chemaxon): | 3.81 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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