Chemical ID: 6706217

c1c2c([nH+]c(c1C#N)SCC(=O)N3CCCCC3)CCCCC2
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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