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Chemical ID: 4265895

Chemical ID:

4265895

Name [?]:

(3-hexyl-4-phenyl-thiazol-2-ylidene)-phenyl-ammonium

SMILES [?]:

CCCCCCn1c(csc1=[NH+]c2ccccc2)c3ccccc3

InChi [?]:

InChI=1/C21H24N2S/c1-2-3-4-11-16-23-20(18-12-7-5-8-13-18)17-24-21(23)22-19-14-9-6-10-15-19/h5-10,12-15,17H,2-4,11,16H2,1H3/p+1

InChi Info:

AuxInfo=1/1/N:1,2,3,4,22,16,21,23,15,17,5,20,24,14,18,6,9,19,13,8,11,12,7,10/E:(7,8)(9,10)(12,13)(14,15)/rA:24nCCCCCCNCCSCN+CCCCCCCCCCCC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;s7s10;w11;s12;s13;d14;s15;d16;d13s17;s8;s19;d20;s21;d22;d19s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₅N₂S+
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	-14.8415
Area:	565.788
Solvation:	-28.9862
Coulombic:	-6.4456

Bond Count [?]

All:	26
Single:	18
Double:	8
Rotors:	7
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	337.503
H-Bond Donors:	1
H-Bond Acceptors:	1
XLogP:	7.4
LogP (Chemaxon):	7.13

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value