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Chemical ID: 7163252

c1ccc(cc1)C[NH+]2CCC(CC2)[NH+]3CC[NH+](CC3)Cc4ccc(cc4)Cl

Chemical ID:

7163252

Name [?]:

1-(1-benzyl-3,4,5,6-tetrahydro-2H-pyridin-4-yl)-4-[(4-chlorophenyl)methyl]-2,3,5,6-tetrahydropyrazine

SMILES [?]:

c1ccc(cc1)C[NH+]2CCC(CC2)[NH+]3CC[NH+](CC3)Cc4ccc(cc4)Cl

InChi [?]:

InChI=1/C23H30ClN3/c24-22-8-6-21(7-9-22)19-26-14-16-27(17-15-26)23-10-12-25(13-11-23)18-20-4-2-1-3-5-20/h1-9,23H,10-19H2/p+3

InChi Info:

AuxInfo=1/1/N:1,2,6,3,5,22,26,23,25,10,12,9,13,16,18,15,19,7,20,4,21,24,11,27,8,17,14/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/rA:27nCCCCCCCN+CCCCCN+CCN+CCCCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;s11;s8s12;s11;s14;s15;s16;s17;s14s18;s17;s20;s21;d22;s23;d24;d21s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₃₃ClN₃₊₃
All Atoms:	60
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	-176.489
Area:	619.82
Solvation:	-191.985
Coulombic:	202.379

Bond Count [?]

All:	30
Single:	24
Double:	6
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	386.981
H-Bond Donors:	3
H-Bond Acceptors:	3
XLogP:	4.14
LogP (Chemaxon):	4.01

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value