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Chemical ID: 5699079
Chemical ID:
5699079
Name [?]:
None
SMILES [?]:
CCc1ccc2c(c1)c3c4n2CC[NH2+]C4CCC3
InChi [?]:
InChI=1/C16H20N2/c1-2-11-6-7-15-13(10-11)12-4-3-5-14-16(12)18(15)9-8-17-14/h6-7,10,14,17H,2-5,8-9H2,1H3/p+1
InChi Info:
AuxInfo=1/1/N:1,2,17,18,16,4,5,13,12,8,3,9,7,15,6,10,14,11/rA:18cCCCCCCCCCCNCCN+CCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;d9;s6s10;s11;s12;s13;s10s14;s15;s16;s9s17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H21N2+ |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -23.1627 |
Area: | 409.145 |
Solvation: | -33.3913 |
Coulombic: | 27.5759 |
Bond Count [?]
All: | 21 |
Single: | 17 |
Double: | 4 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 241.351 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 1 |
XLogP: | 3.27 |
LogP (Chemaxon): | 3.51 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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