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Chemical ID: 7133489

c1ccc(cc1)C[NH+]2CCC(CC2)[NH+]3CC[NH+](CC3)Cc4ccc5c(c4)OCO5

Chemical ID:

7133489

Name [?]:

1-(benzo[1,3]dioxol-5-ylmethyl)-4-(1-benzyl-3,4,5,6-tetrahydro-2H-pyridin-4-yl)-2,3,5,6-tetrahydropyrazine

SMILES [?]:

c1ccc(cc1)C[NH+]2CCC(CC2)[NH+]3CC[NH+](CC3)Cc4ccc5c(c4)OCO5

InChi [?]:

InChI=1/C24H31N3O2/c1-2-4-20(5-3-1)17-25-10-8-22(9-11-25)27-14-12-26(13-15-27)18-21-6-7-23-24(16-21)29-19-28-23/h1-7,16,22H,8-15,17-19H2/p+3

InChi Info:

AuxInfo=1/1/N:1,2,6,3,5,22,23,10,12,9,13,16,18,15,19,26,7,20,28,4,21,11,24,25,8,17,14,29,27/E:(2,3)(4,5)(8,9)(10,11)(12,13)(14,15)/rA:29nCCCCCCCN+CCCCCN+CCN+CCCCCCCCCOCO/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;s25;s27;s24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₃₄N₃O₂₊₃
All Atoms:	63
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	-178.452
Area:	624.248
Solvation:	-194.059
Coulombic:	188.686

Bond Count [?]

All:	33
Single:	27
Double:	6
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	396.546
H-Bond Donors:	3
H-Bond Acceptors:	5
XLogP:	3.28
LogP (Chemaxon):	3.17

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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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