Chemical ID: 7174165

COc1ccc(cc1)C[NH+]2CC[NH+](CC2)CCCc3ccccc3
Chemical ID:
7174165
Name [?]:
1-[(4-methoxyphenyl)methyl]-4-(3-phenylpropyl)-2,3,5,6-tetrahydropyrazine
SMILES [?]:
COc1ccc(cc1)C[NH+]2CC[NH+](CC2)CCCc3ccccc3
InChi [?]:
InChI=1/C21H28N2O/c1-24-21-11-9-20(10-12-21)18-23-16-14-22(15-17-23)13-5-8-19-6-3-2-4-7-19/h2-4,6-7,9-12H,5,8,13-18H2,1H3/p+2
InChi Info:
AuxInfo=1/1/N:1,22,21,23,17,20,24,18,5,7,4,8,16,12,14,11,15,9,19,6,3,13,10,2/E:(3,4)(6,7)(9,10)(11,12)(14,15)(16,17)/rA:24nCOCCCCCCCN+CCN+CCCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s11;s12;s13;s10s14;s13;s16;s17;s18;s19;d20;s21;d22;d19s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H30N2O+2
All Atoms:54
Heavy Atoms:24
Chiral Atoms:0
ZAP Information [?]
Total:-92.7005
Area:570.824
Solvation:-106.971
Coulombic:104.212
Bond Count [?]
All:26
Single:20
Double:6
Rotors:7
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:326.476
H-Bond Donors:2
H-Bond Acceptors:3
XLogP:3.56
LogP (Chemaxon):3.91

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Descriptor Annotations

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