Chemical ID: 5803845

Cc1cc2c(cc1C)n3c(=O)c(=Cc4cc(c(cc4N5CCCCC5)N6CCCCC6)[N+](=O)[O-])sc3n2
Chemical ID:
5803845
Name [?]:
None
SMILES [?]:
Cc1cc2c(cc1C)n3c(=O)c(=Cc4cc(c(cc4N5CCCCC5)N6CCCCC6)[N+](=O)[O-])sc3n2
InChi [?]:
InChI=1/C28H31N5O3S/c1-18-13-21-23(14-19(18)2)32-27(34)26(37-28(32)29-21)16-20-15-25(33(35)36)24(31-11-7-4-8-12-31)17-22(20)30-9-5-3-6-10-30/h13-17H,3-12H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,8,23,29,22,24,28,30,21,25,27,31,3,6,15,13,18,2,7,14,4,19,5,17,16,12,10,36,37,20,26,9,32,11,33,34,35/E:(5,6)(7,8)(9,10)(11,12)(35,36)/CRV:33.5/rA:37nCCCCCCCCNCOCCCCCCCCNCCCCCNCCCCCN+OO-SCN/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;d10;s10;w12;s13;s14;d15;s16;d17;d14s18;s19;s20;s21;s22;s23;s20s24;s17;s26;s27;s28;s29;s26s30;s16;d32;s32;s12;s9s35;s4d36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C28H31N5O3S
All Atoms:37
Heavy Atoms:37
Chiral Atoms:0
ZAP Information [?]
Total:9.3046
Area:726.966
Solvation:-8.86954
Coulombic:-46.5557
Bond Count [?]
All:42
Single:32
Double:10
Rotors:4
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:517.644
H-Bond Donors:0
H-Bond Acceptors:6
XLogP:5.57
LogP (Chemaxon):6.91

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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