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Chemical ID: 6498716

Chemical ID:

6498716

Name [?]:

10-[3-(3,4,5,6-tetrahydro-2H-pyridin-1-yl)propyl]phenothiazine

SMILES [?]:

c1ccc2c(c1)N(c3ccccc3S2)CCC[NH+]4CCCCC4

InChi [?]:

InChI=1/C20H24N2S/c1-6-13-21(14-7-1)15-8-16-22-17-9-2-4-11-19(17)23-20-12-5-3-10-18(20)22/h2-5,9-12H,1,6-8,13-16H2/p+1

InChi Info:

AuxInfo=1/1/N:21,1,10,2,11,20,22,16,6,9,3,12,19,23,17,15,5,8,4,13,18,7,14/E:(2,3)(4,5)(6,7)(9,10)(11,12)(13,14)(17,18)(19,20)/rA:23nCCCCCCNCCCCCCSCCCN+CCCCC/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;d9;s10;d11;d8s12;s4s13;s7;s15;s16;s17;s18;s19;s20;s21;s18s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₅N₂S+
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	-18.4172
Area:	520.027
Solvation:	-31.4179
Coulombic:	20.1178

Bond Count [?]

All:	26
Single:	20
Double:	6
Rotors:	4
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	325.492
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	5.16
LogP (Chemaxon):	4.76

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