Chemical ID: 6779626

CC1c2cc(c(cc2CC[NH+]1Cc3cc(ccc3OC)C4c5c(c6ccccc6[nH]5)CC[NH2+]4)OC)OC
Chemical ID:
6779626
Name [?]:
None
SMILES [?]:
CC1c2cc(c(cc2CC[NH+]1Cc3cc(ccc3OC)C4c5c(c6ccccc6[nH]5)CC[NH2+]4)OC)OC
InChi [?]:
InChI=1/C31H35N3O3/c1-19-25-17-29(37-4)28(36-3)16-20(25)12-14-34(19)18-22-15-21(9-10-27(22)35-2)30-31-24(11-13-32-30)23-7-5-6-8-26(23)33-31/h5-10,15-17,19,30,32-33H,11-14,18H2,1-4H3/p+2
InChi Info:
AuxInfo=1/1/N:1,20,35,37,26,27,25,28,16,17,31,9,32,10,14,7,4,12,2,8,15,13,24,23,3,29,18,6,5,21,22,33,30,11,19,34,36/rA:37cCCCCCCCCCCN+CCCCCCCOCCCCCCCCCCNCCN+OCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s2s10;s11;s12;s13;d14;s15;d16;d13s17;s18;s19;s15;s21;d22;s23;s24;d25;s26;d27;d24s28;s22s29;s23;s31;s21s32;s6;s34;s5;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C31H37N3O3+2
All Atoms:74
Heavy Atoms:37
Chiral Atoms:3
ZAP Information [?]
Total:-74.5432
Area:710.967
Solvation:-92.3173
Coulombic:58.7979
Bond Count [?]
All:42
Single:32
Double:10
Rotors:6
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:499.644
H-Bond Donors:3
H-Bond Acceptors:5
XLogP:4.35
LogP (Chemaxon):4.87

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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