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Chemical ID: 6706217
Chemical ID:
6706217
Name [?]:
9-(1-piperidylcarbonylmethylsulfanyl)-8-azoniabicyclo[5.4.0]undeca-8,10,12-triene-10-carbonitrile
SMILES [?]:
c1c2c([nH+]c(c1C#N)SCC(=O)N3CCCCC3)CCCCC2
InChi [?]:
InChI=1/C18H23N3OS/c19-12-15-11-14-7-3-1-4-8-16(14)20-18(15)23-13-17(22)21-9-5-2-6-10-21/h11H,1-10,13H2/p+1
InChi Info:
AuxInfo=1/1/N:21,16,22,20,15,17,23,19,14,18,1,7,10,2,6,3,11,5,8,4,13,12,9/E:(5,6)(9,10)/rA:23nCCCN+CCCNSCCONCCCCCCCCCC/rB:s1;d2;s3;d4;d1s5;s6;t7;s5;s9;s10;d11;s11;s13;s14;s15;s16;s13s17;s3;s19;s20;s21;s2s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H24N3OS+ |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -21.4722 |
Area: | 539.012 |
Solvation: | -34.9475 |
Coulombic: | -6.76156 |
Bond Count [?]
All: | 25 |
Single: | 20 |
Double: | 4 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 330.469 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 2.72 |
LogP (Chemaxon): | 3.03 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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