Chemical ID: 5696914

CCC1C[NH+]2CCc3cc(c(cc3C2CC1CC4c5cc(c(cc5CC[NH2+]4)OC)OC)OC)OC
Chemical ID:
5696914
Name [?]:
None
SMILES [?]:
CCC1C[NH+]2CCc3cc(c(cc3C2CC1CC4c5cc(c(cc5CC[NH2+]4)OC)OC)OC)OC
InChi [?]:
InChI=1/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/p+2
InChi Info:
AuxInfo=1/1/N:1,29,35,31,33,2,25,7,26,6,17,15,23,9,20,12,4,3,24,8,16,19,13,18,14,22,10,21,11,27,5,28,34,30,32/rA:35cCCCCN+CCCCCCCCCCCCCCCCCCCCCN+OCOCOCOC/rB:s1;s2;s3;s4;s5;s6;s7;s8;d9;s10;d11;d8s12;s5s13;s14;s3s15;s16;s17;s18;s19;d20;s21;d22;d19s23;s24;s25;s18s26;s22;s28;s21;s30;s11;s32;s10;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C29H42N2O4+2
All Atoms:35
Heavy Atoms:35
Chiral Atoms:5
ZAP Information [?]
Total:-86.7548
Area:703.987
Solvation:-104.354
Coulombic:75.0014
Bond Count [?]
All:39
Single:33
Double:6
Rotors:7
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:482.655
H-Bond Donors:3
H-Bond Acceptors:6
XLogP:4.08
LogP (Chemaxon):3.97

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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