Chemical ID: 6705577

c1ccc(cc1)CSc2[nH+]c3ccccc3n2Cc4ccccn4
Chemical ID:
6705577
Name [?]:
2-benzylsulfanyl-1-(2-pyridylmethyl)-3H-benzoimidazole
SMILES [?]:
c1ccc(cc1)CSc2[nH+]c3ccccc3n2Cc4ccccn4
InChi [?]:
InChI=1/C20H17N3S/c1-2-8-16(9-3-1)15-24-20-22-18-11-4-5-12-19(18)23(20)14-17-10-6-7-13-21-17/h1-13H,14-15H2/p+1
InChi Info:
AuxInfo=1/1/N:1,2,6,13,14,21,22,3,5,20,12,15,23,18,7,4,19,11,16,9,24,10,17,8/E:(2,3)(8,9)/rA:24nCCCCCCCSCN+CCCCCCNCCCCCCN/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s10;s11;d12;s13;d14;d11s15;s9s16;s17;s18;s19;d20;s21;d22;d19s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H18N3S+
All Atoms:24
Heavy Atoms:24
Chiral Atoms:0
ZAP Information [?]
Total:-16.9225
Area:538.578
Solvation:-30.3869
Coulombic:-11.8684
Bond Count [?]
All:27
Single:17
Double:10
Rotors:5
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:332.443
H-Bond Donors:0
H-Bond Acceptors:0
XLogP:4.52
LogP (Chemaxon):5.64

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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