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Chemical ID: 4596951

Chemical ID:

4596951

Name [?]:

3-(4-methoxyphenyl)-2-phenyl-1-thia-4-aza-2-azoniacyclopenta-2,4-dien-5-amine

SMILES [?]:

COc1ccc(cc1)c2nc(s[n+]2c3ccccc3)N

InChi [?]:

InChI=1/C15H13N3OS/c1-19-13-9-7-11(8-10-13)14-17-15(16)20-18(14)12-5-3-2-4-6-12/h2-10,16H,1H3/p+1

InChi Info:

AuxInfo=1/5/N:1,17,16,18,15,19,5,7,4,8,6,14,3,9,11,20,10,13,2,12/E:(3,4)(5,6)(7,8)(9,10)/rA:20nCOCCCCCCCNCSN+CCCCCCN/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;d9s12;s13;s14;d15;s16;d17;d14s18;s11;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₄N₃OS+
All Atoms:	20
Heavy Atoms:	20
Chiral Atoms:	0

ZAP Information [?]

Total:	-14.8796
Area:	456.222
Solvation:	-26.2851
Coulombic:	-15.7842

Bond Count [?]

All:	22
Single:	14
Double:	8
Rotors:	3
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	284.357
H-Bond Donors:	2
H-Bond Acceptors:	2
XLogP:	3.5
LogP (Chemaxon):	0.61

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value