Chemical ID: 5297365

CC[n+]1c2ccccc2sc1C=C(C)NCc3ccccc3
Chemical ID:
5297365
Name [?]:
N-benzyl-1-(3-ethylbenzothiazol-2-yl)-prop-1-en-2-amine
SMILES [?]:
CC[n+]1c2ccccc2sc1C=C(C)NCc3ccccc3
InChi [?]:
InChI=1/C19H20N2S/c1-3-21-17-11-7-8-12-18(17)22-19(21)13-15(2)20-14-16-9-5-4-6-10-16/h4-13H,3,14H2,1-2H3/p+1
InChi Info:
AuxInfo=1/5/N:1,14,2,20,19,21,6,7,18,22,5,8,12,16,13,17,4,9,11,15,3,10/E:(5,6)(9,10)/rA:22nCCN+CCCCCCSCCCCNCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;d3s10;s11;w12;s13;s13;s15;s16;s17;d18;s19;d20;d17s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H21N2S+
All Atoms:22
Heavy Atoms:22
Chiral Atoms:0
ZAP Information [?]
Total:-12.7059
Area:523.207
Solvation:-25.7861
Coulombic:2.5602
Bond Count [?]
All:24
Single:16
Double:8
Rotors:5
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:309.45
H-Bond Donors:1
H-Bond Acceptors:1
XLogP:5.13
LogP (Chemaxon):0.4

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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