Chemical ID: 5050787

CCCn1c2c(c(=O)[nH]c1=O)n(cn2)CC[N+](C)(C)CCC
Chemical ID:
5050787
Name [?]:
2-(2,6-dioxo-3-propyl-purin-7-yl)ethyl-dimethyl-propyl-ammonium
SMILES [?]:
CCCn1c2c(c(=O)[nH]c1=O)n(cn2)CC[N+](C)(C)CCC
InChi [?]:
InChI=1/C15H25N5O2/c1-5-7-19-13-12(14(21)17-15(19)22)18(11-16-13)8-10-20(3,4)9-6-2/h11H,5-10H2,1-4H3/p+1
InChi Info:
AuxInfo=1/5/N:1,22,18,19,2,21,3,15,20,16,13,6,5,7,10,14,9,12,4,17,8,11/E:(3,4)/CRV:20+1,21-1/rA:22nCCCNCCCONCONCNCCN+CCCCC/rB:s1;s2;s3;s4;d5;s6;d7;s7;s4s9;d10;s6;s12;s5d13;s12;s15;s16;s17;s17;s17;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C15H26N5O2+
All Atoms:22
Heavy Atoms:22
Chiral Atoms:0
ZAP Information [?]
Total:-17.3687
Area:513.332
Solvation:-30.202
Coulombic:-26.1062
Bond Count [?]
All:23
Single:19
Double:4
Rotors:7
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:308.399
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:-0.49
LogP (Chemaxon):-2.81

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