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Chemical ID: 7131221

COc1ccc(cc1OCc2ccccc2)C[NH+]3CCN(CC3)S(=O)(=O)c4ccccc4

Chemical ID:

7131221

Name [?]:

1-[(3-benzyloxy-4-methoxy-phenyl)methyl]-4-phenylsulfonyl-2,3,5,6-tetrahydropyrazine

SMILES [?]:

COc1ccc(cc1OCc2ccccc2)C[NH+]3CCN(CC3)S(=O)(=O)c4ccccc4

InChi [?]:

InChI=1/C25H28N2O4S/c1-30-24-13-12-22(18-25(24)31-20-21-8-4-2-5-9-21)19-26-14-16-27(17-15-26)32(28,29)23-10-6-3-7-11-23/h2-13,18H,14-17,19-20H2,1H3/p+1

InChi Info:

AuxInfo=1/1/N:1,14,30,13,15,29,31,12,16,28,32,5,4,19,23,20,22,7,17,10,11,6,27,3,8,18,21,25,26,2,9,24/E:(4,5)(6,7)(8,9)(10,11)(14,15)(16,17)(28,29)/CRV:32.6/rA:32nCOCCCCCCOCCCCCCCCN+CCNCCSOOCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s6;s17;s18;s19;s20;s21;s18s22;s21;d24;d24;s24;s27;d28;s29;d30;d27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₉N₂O₄S+
All Atoms:	61
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	-22.0217
Area:	687.97
Solvation:	-39.2209
Coulombic:	10.7576

Bond Count [?]

All:	35
Single:	24
Double:	11
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	453.575
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	3.73
LogP (Chemaxon):	4.02

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