Chemical ID: 5687838

CCCOc1ccc(cc1OC)C2c3c(c4ccccc4[nH]3)CC[NH2+]2
Chemical ID:
5687838
Name [?]:
None
SMILES [?]:
CCCOc1ccc(cc1OC)C2c3c(c4ccccc4[nH]3)CC[NH2+]2
InChi [?]:
InChI=1/C21H24N2O2/c1-3-12-25-18-9-8-14(13-19(18)24-2)20-21-16(10-11-22-20)15-6-4-5-7-17(15)23-21/h4-9,13,20,22-23H,3,10-12H2,1-2H3/p+1
InChi Info:
AuxInfo=1/1/N:1,12,2,18,19,17,20,7,6,23,24,3,9,8,16,15,21,5,10,13,14,25,22,11,4/rA:25cCCCOCCCCCCOCCCCCCCCCCNCCN+/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s10;s11;s8;s13;d14;s15;s16;d17;s18;d19;d16s20;s14s21;s15;s23;s13s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H25N2O2+
All Atoms:25
Heavy Atoms:25
Chiral Atoms:1
ZAP Information [?]
Total:-25.4604
Area:551.706
Solvation:-39.2531
Coulombic:12.371
Bond Count [?]
All:28
Single:21
Double:7
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:337.435
H-Bond Donors:2
H-Bond Acceptors:3
XLogP:3.38
LogP (Chemaxon):3.87

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Descriptor Annotations

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